7-[(1R)-2-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid

C21H30O4 — CID 18636531

IUPAC7-[(1R)-2-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESO=C(O)CC=C=CCC[C@H]1C(=O)CC=C1CC[C@H](O)C1CCCCC1
InChIInChI=1S/C21H30O4/c22-19(17-8-4-3-5-9-17)14-12-16-13-15-20(23)18(16)10-6-1-2-7-11-21(24)25/h1,7,13,17-19,22H,3-6,8-12,14-15H2,(H,24,25)/t2?,18-,19+/m1/s1
InChIKeyHBNJBRPYLBOXOE-YKISKSCFSA-N
MW346.47 g/mol
LogP4.19
Rot. Bonds9

About 7-[(1R)-2-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid

7-[(1R)-2-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18636531) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 7-[(1R)-2-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

Compound Name7-[(1R)-2-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
PubChem CID18636531
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name7-[(1R)-2-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESO=C(O)CC=C=CCC[C@H]1C(=O)CC=C1CC[C@H](O)C1CCCCC1
InChIInChI=1S/C21H30O4/c22-19(17-8-4-3-5-9-17)14-12-16-13-15-20(23)18(16)10-6-1-2-7-11-21(24)25/h1,7,13,17-19,22H,3-6,8-12,14-15H2,(H,24,25)/t2?,18-,19+/m1/s1
InChIKeyHBNJBRPYLBOXOE-YKISKSCFSA-N
XLogP4.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 129698493
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CID 139583649
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CID 139583932
7-Hydroxy-8,20-dimethyl-9-docosenoic acid
CID 139584861
7-[(1R)-5-oxo-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18637017
2-[5-Hydroxy-2-(8,8,8-trifluoro-3-hydroxyoctyl)cyclopent-2-en-1-yl]acetic acid
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2-[5-Hydroxy-2-(8,8,8-trifluoro-3-oxooctyl)cyclopent-2-en-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The IUPAC name of 7-[(1R)-2-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18636531) is 7-[(1R)-2-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.
What is the SMILES notation for 7-[(1R)-2-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The canonical SMILES for 7-[(1R)-2-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is O=C(O)CC=C=CCC[C@H]1C(=O)CC=C1CC[C@H](O)C1CCCCC1.
What is the InChIKey of 7-[(1R)-2-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The InChIKey is HBNJBRPYLBOXOE-YKISKSCFSA-N. The full InChI is InChI=1S/C21H30O4/c22-19(17-8-4-3-5-9-17)14-12-16-13-15-20(23)18(16)10-6-1-2-7-11-21(24)25/h1,7,13,17-19,22H,3-6,8-12,14-15H2,(H,24,25)/t2?,18-,19+/m1/s1.
What are the key properties of 7-[(1R)-2-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
7-[(1R)-2-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 346.47 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[(3S)-3-cyclohexyl-3-hydroxypropyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18636531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).