4-hydroxy-2-(7-hydroxyheptyl)-3-(4-hydroxy-4-methyloct-1-enyl)cyclopentan-1-one

C21H38O4 — CID 73177085

IUPAC4-hydroxy-2-(7-hydroxyheptyl)-3-(4-hydroxy-4-methyloct-1-enyl)cyclopentan-1-one
SMILESCCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCCO
InChIInChI=1S/C21H38O4/c1-3-4-13-21(2,25)14-10-12-18-17(19(23)16-20(18)24)11-8-6-5-7-9-15-22/h10,12,17-18,20,22,24-25H,3-9,11,13-16H2,1-2H3
InChIKeySPOAFZKFCYREMW-UHFFFAOYSA-N
MW354.53 g/mol
LogP3.77
Rot. Bonds13

About 4-hydroxy-2-(7-hydroxyheptyl)-3-(4-hydroxy-4-methyloct-1-enyl)cyclopentan-1-one

4-hydroxy-2-(7-hydroxyheptyl)-3-(4-hydroxy-4-methyloct-1-enyl)cyclopentan-1-one (PubChem CID 73177085) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 4-hydroxy-2-(7-hydroxyheptyl)-3-(4-hydroxy-4-methyloct-1-enyl)cyclopentan-1-one.

Molecular Properties

Compound Name4-hydroxy-2-(7-hydroxyheptyl)-3-(4-hydroxy-4-methyloct-1-enyl)cyclopentan-1-one
PubChem CID73177085
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name4-hydroxy-2-(7-hydroxyheptyl)-3-(4-hydroxy-4-methyloct-1-enyl)cyclopentan-1-one
SMILESCCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCCO
InChIInChI=1S/C21H38O4/c1-3-4-13-21(2,25)14-10-12-18-17(19(23)16-20(18)24)11-8-6-5-7-9-15-22/h10,12,17-18,20,22,24-25H,3-9,11,13-16H2,1-2H3
InChIKeySPOAFZKFCYREMW-UHFFFAOYSA-N
XLogP3.77
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-hydroxy-2-(7-hydroxyheptyl)-3-(4-hydroxy-4-methyloct-1-enyl)cyclopentan-1-one?
The IUPAC name of 4-hydroxy-2-(7-hydroxyheptyl)-3-(4-hydroxy-4-methyloct-1-enyl)cyclopentan-1-one (CID 73177085) is 4-hydroxy-2-(7-hydroxyheptyl)-3-(4-hydroxy-4-methyloct-1-enyl)cyclopentan-1-one.
What is the SMILES notation for 4-hydroxy-2-(7-hydroxyheptyl)-3-(4-hydroxy-4-methyloct-1-enyl)cyclopentan-1-one?
The canonical SMILES for 4-hydroxy-2-(7-hydroxyheptyl)-3-(4-hydroxy-4-methyloct-1-enyl)cyclopentan-1-one is CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCCO.
What is the InChIKey of 4-hydroxy-2-(7-hydroxyheptyl)-3-(4-hydroxy-4-methyloct-1-enyl)cyclopentan-1-one?
The InChIKey is SPOAFZKFCYREMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-4-13-21(2,25)14-10-12-18-17(19(23)16-20(18)24)11-8-6-5-7-9-15-22/h10,12,17-18,20,22,24-25H,3-9,11,13-16H2,1-2H3.
What are the key properties of 4-hydroxy-2-(7-hydroxyheptyl)-3-(4-hydroxy-4-methyloct-1-enyl)cyclopentan-1-one?
4-hydroxy-2-(7-hydroxyheptyl)-3-(4-hydroxy-4-methyloct-1-enyl)cyclopentan-1-one has a molecular weight of 354.53 g/mol, XLogP of 3.77, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(7-hydroxyheptyl)-3-(4-hydroxy-4-methyloct-1-enyl)cyclopentan-1-one is sourced from PubChem (CID 73177085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).