1-cyclopentylhexacosan-4-one

C31H60O — CID 14132245

IUPAC1-cyclopentylhexacosan-4-one
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCC1CCCC1
InChIInChI=1S/C31H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-31(32)29-24-27-30-25-22-23-26-30/h30H,2-29H2,1H3
InChIKeyJDCUYANHWUVPEM-UHFFFAOYSA-N
MW448.82 g/mol
LogP11.13
Rot. Bonds25

About 1-cyclopentylhexacosan-4-one

1-cyclopentylhexacosan-4-one (PubChem CID 14132245) has the molecular formula C31H60O and a molecular weight of 448.82 g/mol. Its IUPAC name is 1-cyclopentylhexacosan-4-one.

Molecular Properties

Compound Name1-cyclopentylhexacosan-4-one
PubChem CID14132245
Molecular FormulaC31H60O
Molecular Weight448.82 g/mol
Exact Mass448.46
IUPAC Name1-cyclopentylhexacosan-4-one
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCC1CCCC1
InChIInChI=1S/C31H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-31(32)29-24-27-30-25-22-23-26-30/h30H,2-29H2,1H3
InChIKeyJDCUYANHWUVPEM-UHFFFAOYSA-N
XLogP11.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.82
LogP ≤ 511.13
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-cyclopentylhexacosan-4-one?
The IUPAC name of 1-cyclopentylhexacosan-4-one (CID 14132245) is 1-cyclopentylhexacosan-4-one.
What is the SMILES notation for 1-cyclopentylhexacosan-4-one?
The canonical SMILES for 1-cyclopentylhexacosan-4-one is CCCCCCCCCCCCCCCCCCCCCCC(=O)CCCC1CCCC1.
What is the InChIKey of 1-cyclopentylhexacosan-4-one?
The InChIKey is JDCUYANHWUVPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-31(32)29-24-27-30-25-22-23-26-30/h30H,2-29H2,1H3.
What are the key properties of 1-cyclopentylhexacosan-4-one?
1-cyclopentylhexacosan-4-one has a molecular weight of 448.82 g/mol, XLogP of 11.13, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylhexacosan-4-one is sourced from PubChem (CID 14132245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).