(Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C23H38O3 — CID 70479446

IUPAC(Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CCC(O)CC1CCCC1
InChIInChI=1S/C23H38O3/c24-20(15-17-7-5-6-8-17)13-14-22-19-12-11-18(16-19)21(22)9-3-1-2-4-10-23(25)26/h1,3,17-22,24H,2,4-16H2,(H,25,26)/b3-1-/t18-,19+,20?,21-,22+/m1/s1
InChIKeyMRMBJXFYMSWUMN-NFLRKKOJSA-N
MW362.55 g/mol
LogP5.57
Rot. Bonds11

About (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 70479446) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID70479446
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name(Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CCC(O)CC1CCCC1
InChIInChI=1S/C23H38O3/c24-20(15-17-7-5-6-8-17)13-14-22-19-12-11-18(16-19)21(22)9-3-1-2-4-10-23(25)26/h1,3,17-22,24H,2,4-16H2,(H,25,26)/b3-1-/t18-,19+,20?,21-,22+/m1/s1
InChIKeyMRMBJXFYMSWUMN-NFLRKKOJSA-N
XLogP5.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-7-[(1S,2R)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3,5-dioxocyclopentyl]hept-5-enoic acid
CID 166639908
(Z)-7-[(1R,2R,3R,4S)-3-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70479880
7-[(1S,2S,3R,4R)-3-(cyclohexylmethylsulfinylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54017741
(Z)-7-[(1S,2S,3R,4R)-3-(2-cyclohexylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428411
7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57158350
7-[(1S,2S,3R,4R)-3-(cyclopentyloxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54355703
(E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70360504
(Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 88676999
7-[(1S,2S,3R,4R)-3-cyclohexylsulfanyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54271035
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
(Z)-7-[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70429726
7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54028185

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 70479446) is (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CCC(O)CC1CCCC1.
What is the InChIKey of (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is MRMBJXFYMSWUMN-NFLRKKOJSA-N. The full InChI is InChI=1S/C23H38O3/c24-20(15-17-7-5-6-8-17)13-14-22-19-12-11-18(16-19)21(22)9-3-1-2-4-10-23(25)26/h1,3,17-22,24H,2,4-16H2,(H,25,26)/b3-1-/t18-,19+,20?,21-,22+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 362.55 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3S,4S)-3-(4-cyclopentyl-3-hydroxybutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 70479446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).