(Z)-6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hex-4-enoic acid

C16H22O3 — CID 171116388

IUPAC(Z)-6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hex-4-enoic acid
SMILESCC/C=C\C[C@@H]1C(=O)C=C[C@@H]1C/C=C\CCC(=O)O
InChIInChI=1S/C16H22O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3-6,11-14H,2,7-10H2,1H3,(H,18,19)/b5-3-,6-4-/t13-,14-/m0/s1
InChIKeyCHFGZORVUOKWSG-NUGRLYJBSA-N
MW262.35 g/mol
LogP3.53
Rot. Bonds8

About (Z)-6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hex-4-enoic acid

(Z)-6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hex-4-enoic acid (PubChem CID 171116388) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (Z)-6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hex-4-enoic acid
PubChem CID171116388
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(Z)-6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hex-4-enoic acid
SMILESCC/C=C\C[C@@H]1C(=O)C=C[C@@H]1C/C=C\CCC(=O)O
InChIInChI=1S/C16H22O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3-6,11-14H,2,7-10H2,1H3,(H,18,19)/b5-3-,6-4-/t13-,14-/m0/s1
InChIKeyCHFGZORVUOKWSG-NUGRLYJBSA-N
XLogP3.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hex-4-enoic acid with MolForge

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Related Compounds

15-Deoxy-delta12,14-prostaglandin
CID 5311211
12-Oxo-phytodienoic acid
CID 5280411
Pgam
CID 5283042
9s,13r-12-Oxophytodienoic Acid
CID 14037063
15d-Prostaglandin A2
CID 16061104
12-Oxophytodienoic acid
CID 10334541
(5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid
CID 23654841
15-deoxy-Delta(12,14)-prostaglandin J2(1-)
CID 91666412
15-deoxyprostaglandin J2
CID 67721097
12-Oxo-2,3-dinor-10,15-phytodienoic acid
CID 131751254
15-deoxy-Delta12,14-PGJ2
CID 5283035
Delta(12)-prostaglandin J3
CID 71497989

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hex-4-enoic acid (CID 171116388) is (Z)-6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hex-4-enoic acid is CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1C/C=C\CCC(=O)O.
What is the InChIKey of (Z)-6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hex-4-enoic acid?
The InChIKey is CHFGZORVUOKWSG-NUGRLYJBSA-N. The full InChI is InChI=1S/C16H22O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3-6,11-14H,2,7-10H2,1H3,(H,18,19)/b5-3-,6-4-/t13-,14-/m0/s1.
What are the key properties of (Z)-6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hex-4-enoic acid?
(Z)-6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hex-4-enoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hex-4-enoic acid is sourced from PubChem (CID 171116388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).