1-cyclopentylheptadecan-2-one

C22H42O — CID 142770613

IUPAC1-cyclopentylheptadecan-2-one
SMILESCCCCCCCCCCCCCCCC(=O)CC1CCCC1
InChIInChI=1S/C22H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-22(23)20-21-17-15-16-18-21/h21H,2-20H2,1H3
InChIKeyHIPCDVLOZKLAKB-UHFFFAOYSA-N
MW322.58 g/mol
LogP7.62
Rot. Bonds16

About 1-cyclopentylheptadecan-2-one

1-cyclopentylheptadecan-2-one (PubChem CID 142770613) has the molecular formula C22H42O and a molecular weight of 322.58 g/mol. Its IUPAC name is 1-cyclopentylheptadecan-2-one.

Molecular Properties

Compound Name1-cyclopentylheptadecan-2-one
PubChem CID142770613
Molecular FormulaC22H42O
Molecular Weight322.58 g/mol
Exact Mass322.32
IUPAC Name1-cyclopentylheptadecan-2-one
SMILESCCCCCCCCCCCCCCCC(=O)CC1CCCC1
InChIInChI=1S/C22H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-22(23)20-21-17-15-16-18-21/h21H,2-20H2,1H3
InChIKeyHIPCDVLOZKLAKB-UHFFFAOYSA-N
XLogP7.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 57.62
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-cyclopentylundecan-2-one
CID 114966416
1-cyclohexylnonan-2-one
CID 22768059
1-piperidin-4-ylundecan-2-one
CID 116559812
1-cyclopentylhenicosan-4-one
CID 521722
1-cyclopentylpentadecan-3-one
CID 114969105
8-amino-1-cyclopentyloctan-2-one
CID 116551528
8-amino-1-cyclohexyloctan-2-one
CID 116551525
1-cyclohexyl-9-methyldecan-2-one
CID 57253495
9-[2-(dimethylamino)ethyl-heptylamino]-1-(4-methylcycloundecyl)nonan-2-one
CID 176995997
1-(8-azabicyclo[3.2.1]octan-3-yl)octan-2-one
CID 116588352
1-(8-azabicyclo[3.2.1]octan-3-yl)decan-2-one
CID 116588219
1-(8-azabicyclo[3.2.1]octan-3-yl)dodecan-2-one
CID 116588294

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentylheptadecan-2-one?
The IUPAC name of 1-cyclopentylheptadecan-2-one (CID 142770613) is 1-cyclopentylheptadecan-2-one.
What is the SMILES notation for 1-cyclopentylheptadecan-2-one?
The canonical SMILES for 1-cyclopentylheptadecan-2-one is CCCCCCCCCCCCCCCC(=O)CC1CCCC1.
What is the InChIKey of 1-cyclopentylheptadecan-2-one?
The InChIKey is HIPCDVLOZKLAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-22(23)20-21-17-15-16-18-21/h21H,2-20H2,1H3.
What are the key properties of 1-cyclopentylheptadecan-2-one?
1-cyclopentylheptadecan-2-one has a molecular weight of 322.58 g/mol, XLogP of 7.62, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylheptadecan-2-one is sourced from PubChem (CID 142770613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).