1-cyclopentylhenicosan-4-one

C26H50O — CID 521722

IUPAC1-cyclopentylhenicosan-4-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CCCC1CCCC1
InChIInChI=1S/C26H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-26(27)24-19-22-25-20-17-18-21-25/h25H,2-24H2,1H3
InChIKeyMEDPYMMZEVIBCH-UHFFFAOYSA-N
MW378.69 g/mol
LogP9.18
Rot. Bonds20

About 1-cyclopentylhenicosan-4-one

1-cyclopentylhenicosan-4-one (PubChem CID 521722) has the molecular formula C26H50O and a molecular weight of 378.69 g/mol. Its IUPAC name is 1-cyclopentylhenicosan-4-one.

Molecular Properties

Compound Name1-cyclopentylhenicosan-4-one
PubChem CID521722
Molecular FormulaC26H50O
Molecular Weight378.69 g/mol
Exact Mass378.39
IUPAC Name1-cyclopentylhenicosan-4-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CCCC1CCCC1
InChIInChI=1S/C26H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-26(27)24-19-22-25-20-17-18-21-25/h25H,2-24H2,1H3
InChIKeyMEDPYMMZEVIBCH-UHFFFAOYSA-N
XLogP9.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.69
LogP ≤ 59.18
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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Related Compounds

1-cyclopentylpentadecan-3-one
CID 114969105
1-cyclopropyltritriacontan-16-one
CID 175774225
8-cyclohexyloctan-4-one
CID 143863986
1-cyclopentylundecan-2-one
CID 114966416
1-cyclopentylheptadecan-2-one
CID 142770613
1-cyclohexylnonan-2-one
CID 22768059
heptylcyclohexane;propan-2-one
CID 143570854
1-(oxan-4-yl)dodecan-5-one
CID 114192976
tetradecylcyclododecane
CID 169026037
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentylhenicosan-4-one?
The IUPAC name of 1-cyclopentylhenicosan-4-one (CID 521722) is 1-cyclopentylhenicosan-4-one.
What is the SMILES notation for 1-cyclopentylhenicosan-4-one?
The canonical SMILES for 1-cyclopentylhenicosan-4-one is CCCCCCCCCCCCCCCCCC(=O)CCCC1CCCC1.
What is the InChIKey of 1-cyclopentylhenicosan-4-one?
The InChIKey is MEDPYMMZEVIBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-26(27)24-19-22-25-20-17-18-21-25/h25H,2-24H2,1H3.
What are the key properties of 1-cyclopentylhenicosan-4-one?
1-cyclopentylhenicosan-4-one has a molecular weight of 378.69 g/mol, XLogP of 9.18, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylhenicosan-4-one is sourced from PubChem (CID 521722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).