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

C23H36O3 — CID 57093583

IUPAC7-[(1R,2R,3R,4S)-3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C=CC(O)CC1CCCC1
InChIInChI=1S/C23H36O3/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/h1,3,13-14,17-22,24H,2,4-12,15-16H2,(H,25,26)/t18-,19+,20?,21-,22+/m1/s1
InChIKeyUHOQTYVNDXALBJ-UWFUTDFQSA-N
MW360.54 g/mol
LogP5.35
Rot. Bonds10

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

7-[(1R,2R,3R,4S)-3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 57093583) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 7-[(1R,2R,3R,4S)-3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,4S)-3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID57093583
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name7-[(1R,2R,3R,4S)-3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C=CC(O)CC1CCCC1
InChIInChI=1S/C23H36O3/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/h1,3,13-14,17-22,24H,2,4-12,15-16H2,(H,25,26)/t18-,19+,20?,21-,22+/m1/s1
InChIKeyUHOQTYVNDXALBJ-UWFUTDFQSA-N
XLogP5.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.35
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,4S)-3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R,4S)-3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 57093583) is 7-[(1R,2R,3R,4S)-3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,4S)-3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,4S)-3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C=CC(O)CC1CCCC1.
What is the InChIKey of 7-[(1R,2R,3R,4S)-3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is UHOQTYVNDXALBJ-UWFUTDFQSA-N. The full InChI is InChI=1S/C23H36O3/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/h1,3,13-14,17-22,24H,2,4-12,15-16H2,(H,25,26)/t18-,19+,20?,21-,22+/m1/s1.
What are the key properties of 7-[(1R,2R,3R,4S)-3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
7-[(1R,2R,3R,4S)-3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 360.54 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,4S)-3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 57093583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).