11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid

CAS

89886-60-2

Catalog Number

ACM89886602

Category

Other Products

Molecular Weight

316.43

Molecular Formula

C₂₀H₂₈O₃

MSDS COA Spec Sheet

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Specification

Synonyms

15-DEOXY-DELTA12,14-PROSTAGLANDIN J2;11-OXO-PROSTA-5Z,9,12E,14Z-TETRAEN-1-OIC ACID;11-Oxoprosta-(5Z,9,12E,14Z)-tetraen-1-oic acid, 15-Deoxy-Δ12,14-PGJ2

IUPAC Name

7-[(1S)-5-oct-2-enylidene-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

Canonical SMILES

CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O

InChI Key

VHRUMKCAEVRUBK-KRWDZBQOSA-N

Flash Point

-9ºC

Exact Mass

316.20400

Hazard Statements

F: Flammable;Xi: Irritant;

H-Bond Acceptor

H-Bond Donor

Safety Description

16-26-29-33-36/37/39

What is the molecular formula of 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid?

The molecular formula is C20H28O3.

What is the molecular weight of 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid?

The molecular weight is 316.4 g/mol.

What is the IUPAC name of 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid?

The IUPAC name is (Z)-7-[(1S,5E)-5-[(Z)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.

What is the InChI of 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid?

The InChI is InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6-,18-13+/t17-/m0/s1.

What is the InChIKey of 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid?

The InChIKey is VHRUMKCAEVRUBK-WKELIDJCSA-N.

What is the canonical SMILES of 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid?

The canonical SMILES is CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O.

How many hydrogen bond donor counts does 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid have?

It has 1 hydrogen bond donor count.

How many hydrogen bond acceptor counts does 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid have?

It has 3 hydrogen bond acceptor counts.

How many rotatable bond counts does 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid have?

It has 11 rotatable bond counts.

What is the topological polar surface area of 11-Oxo-prosta-5z,9,12e,14z-tetraen-1-oic acid?

The topological polar surface area is 54.4?2.