7-[3-(3-cyclopentyl-3-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol

C22H38O3 — CID 57018049

IUPAC7-[3-(3-cyclopentyl-3-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol
SMILESCC(O)(CCC1C2CCC(O2)C1CCCCC=CCO)C1CCCC1
InChIInChI=1S/C22H38O3/c1-22(24,17-9-6-7-10-17)15-14-19-18(20-12-13-21(19)25-20)11-5-3-2-4-8-16-23/h4,8,17-21,23-24H,2-3,5-7,9-16H2,1H3
InChIKeyTYPGCZBGFFSDOB-UHFFFAOYSA-N
MW350.54 g/mol
LogP4.61
Rot. Bonds10

About 7-[3-(3-cyclopentyl-3-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol

7-[3-(3-cyclopentyl-3-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol (PubChem CID 57018049) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is 7-[3-(3-cyclopentyl-3-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol.

Molecular Properties

Compound Name7-[3-(3-cyclopentyl-3-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol
PubChem CID57018049
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name7-[3-(3-cyclopentyl-3-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol
SMILESCC(O)(CCC1C2CCC(O2)C1CCCCC=CCO)C1CCCC1
InChIInChI=1S/C22H38O3/c1-22(24,17-9-6-7-10-17)15-14-19-18(20-12-13-21(19)25-20)11-5-3-2-4-8-16-23/h4,8,17-21,23-24H,2-3,5-7,9-16H2,1H3
InChIKeyTYPGCZBGFFSDOB-UHFFFAOYSA-N
XLogP4.61
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-cyclopentyl-3-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol?
The IUPAC name of 7-[3-(3-cyclopentyl-3-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol (CID 57018049) is 7-[3-(3-cyclopentyl-3-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol.
What is the SMILES notation for 7-[3-(3-cyclopentyl-3-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol?
The canonical SMILES for 7-[3-(3-cyclopentyl-3-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol is CC(O)(CCC1C2CCC(O2)C1CCCCC=CCO)C1CCCC1.
What is the InChIKey of 7-[3-(3-cyclopentyl-3-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol?
The InChIKey is TYPGCZBGFFSDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-22(24,17-9-6-7-10-17)15-14-19-18(20-12-13-21(19)25-20)11-5-3-2-4-8-16-23/h4,8,17-21,23-24H,2-3,5-7,9-16H2,1H3.
What are the key properties of 7-[3-(3-cyclopentyl-3-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol?
7-[3-(3-cyclopentyl-3-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol has a molecular weight of 350.54 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-cyclopentyl-3-hydroxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-2-en-1-ol is sourced from PubChem (CID 57018049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).