7-[3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid

C23H38O3 — CID 57200531

IUPAC7-[3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C2CCC(C2)C1C=CC(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/h13-14,17-22,24H,1-12,15-16H2,(H,25,26)
InChIKeyDXIFNCFSLRYQEI-UHFFFAOYSA-N
MW362.55 g/mol
LogP5.57
Rot. Bonds11

About 7-[3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid

7-[3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid (PubChem CID 57200531) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 7-[3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid.

Molecular Properties

Compound Name7-[3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
PubChem CID57200531
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name7-[3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C2CCC(C2)C1C=CC(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/h13-14,17-22,24H,1-12,15-16H2,(H,25,26)
InChIKeyDXIFNCFSLRYQEI-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid?
The IUPAC name of 7-[3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid (CID 57200531) is 7-[3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid.
What is the SMILES notation for 7-[3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid?
The canonical SMILES for 7-[3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid is O=C(O)CCCCCCC1C2CCC(C2)C1C=CC(O)CC1CCCC1.
What is the InChIKey of 7-[3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid?
The InChIKey is DXIFNCFSLRYQEI-UHFFFAOYSA-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/h13-14,17-22,24H,1-12,15-16H2,(H,25,26).
What are the key properties of 7-[3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid?
7-[3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic 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 7-[3-(4-cyclopentyl-3-hydroxybut-1-enyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid is sourced from PubChem (CID 57200531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).