1-cyclopentylhexadecan-1-one

C21H40O — CID 549696

IUPAC1-cyclopentylhexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)C1CCCC1
InChIInChI=1S/C21H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-21(22)20-17-15-16-18-20/h20H,2-19H2,1H3
InChIKeyZQEHAALHHNYDDJ-UHFFFAOYSA-N
MW308.55 g/mol
LogP7.23
Rot. Bonds15

About 1-cyclopentylhexadecan-1-one

1-cyclopentylhexadecan-1-one (PubChem CID 549696) has the molecular formula C21H40O and a molecular weight of 308.55 g/mol. Its IUPAC name is 1-cyclopentylhexadecan-1-one.

Molecular Properties

Compound Name1-cyclopentylhexadecan-1-one
PubChem CID549696
Molecular FormulaC21H40O
Molecular Weight308.55 g/mol
Exact Mass308.31
IUPAC Name1-cyclopentylhexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)C1CCCC1
InChIInChI=1S/C21H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-21(22)20-17-15-16-18-20/h20H,2-19H2,1H3
InChIKeyZQEHAALHHNYDDJ-UHFFFAOYSA-N
XLogP7.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentylhexadecan-1-one?
The IUPAC name of 1-cyclopentylhexadecan-1-one (CID 549696) is 1-cyclopentylhexadecan-1-one.
What is the SMILES notation for 1-cyclopentylhexadecan-1-one?
The canonical SMILES for 1-cyclopentylhexadecan-1-one is CCCCCCCCCCCCCCCC(=O)C1CCCC1.
What is the InChIKey of 1-cyclopentylhexadecan-1-one?
The InChIKey is ZQEHAALHHNYDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-21(22)20-17-15-16-18-20/h20H,2-19H2,1H3.
What are the key properties of 1-cyclopentylhexadecan-1-one?
1-cyclopentylhexadecan-1-one has a molecular weight of 308.55 g/mol, XLogP of 7.23, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylhexadecan-1-one is sourced from PubChem (CID 549696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).