2-(7-hydroxyheptyl)-3-(4-methyl-3-oxooct-1-enyl)cyclopentan-1-one

C21H36O3 — CID 57093903

IUPAC2-(7-hydroxyheptyl)-3-(4-methyl-3-oxooct-1-enyl)cyclopentan-1-one
SMILESCCCCC(C)C(=O)C=CC1CCC(=O)C1CCCCCCCO
InChIInChI=1S/C21H36O3/c1-3-4-10-17(2)20(23)14-12-18-13-15-21(24)19(18)11-8-6-5-7-9-16-22/h12,14,17-19,22H,3-11,13,15-16H2,1-2H3
InChIKeyDAYHSNDHNYUGAP-UHFFFAOYSA-N
MW336.52 g/mol
LogP4.87
Rot. Bonds13

About 2-(7-hydroxyheptyl)-3-(4-methyl-3-oxooct-1-enyl)cyclopentan-1-one

2-(7-hydroxyheptyl)-3-(4-methyl-3-oxooct-1-enyl)cyclopentan-1-one (PubChem CID 57093903) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 2-(7-hydroxyheptyl)-3-(4-methyl-3-oxooct-1-enyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-(7-hydroxyheptyl)-3-(4-methyl-3-oxooct-1-enyl)cyclopentan-1-one
PubChem CID57093903
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name2-(7-hydroxyheptyl)-3-(4-methyl-3-oxooct-1-enyl)cyclopentan-1-one
SMILESCCCCC(C)C(=O)C=CC1CCC(=O)C1CCCCCCCO
InChIInChI=1S/C21H36O3/c1-3-4-10-17(2)20(23)14-12-18-13-15-21(24)19(18)11-8-6-5-7-9-16-22/h12,14,17-19,22H,3-11,13,15-16H2,1-2H3
InChIKeyDAYHSNDHNYUGAP-UHFFFAOYSA-N
XLogP4.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxyheptyl)-3-(4-methyl-3-oxooct-1-enyl)cyclopentan-1-one?
The IUPAC name of 2-(7-hydroxyheptyl)-3-(4-methyl-3-oxooct-1-enyl)cyclopentan-1-one (CID 57093903) is 2-(7-hydroxyheptyl)-3-(4-methyl-3-oxooct-1-enyl)cyclopentan-1-one.
What is the SMILES notation for 2-(7-hydroxyheptyl)-3-(4-methyl-3-oxooct-1-enyl)cyclopentan-1-one?
The canonical SMILES for 2-(7-hydroxyheptyl)-3-(4-methyl-3-oxooct-1-enyl)cyclopentan-1-one is CCCCC(C)C(=O)C=CC1CCC(=O)C1CCCCCCCO.
What is the InChIKey of 2-(7-hydroxyheptyl)-3-(4-methyl-3-oxooct-1-enyl)cyclopentan-1-one?
The InChIKey is DAYHSNDHNYUGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-3-4-10-17(2)20(23)14-12-18-13-15-21(24)19(18)11-8-6-5-7-9-16-22/h12,14,17-19,22H,3-11,13,15-16H2,1-2H3.
What are the key properties of 2-(7-hydroxyheptyl)-3-(4-methyl-3-oxooct-1-enyl)cyclopentan-1-one?
2-(7-hydroxyheptyl)-3-(4-methyl-3-oxooct-1-enyl)cyclopentan-1-one has a molecular weight of 336.52 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxyheptyl)-3-(4-methyl-3-oxooct-1-enyl)cyclopentan-1-one is sourced from PubChem (CID 57093903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).