2-hydroxy-2-pentylcycloheptan-1-one

C12H22O2 — CID 12920406

IUPAC2-hydroxy-2-pentylcycloheptan-1-one
SMILESCCCCCC1(O)CCCCCC1=O
InChIInChI=1S/C12H22O2/c1-2-3-6-9-12(14)10-7-4-5-8-11(12)13/h14H,2-10H2,1H3
InChIKeyWUPKRYWCUBSQJO-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.83
Rot. Bonds4

About 2-hydroxy-2-pentylcycloheptan-1-one

2-hydroxy-2-pentylcycloheptan-1-one (PubChem CID 12920406) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-hydroxy-2-pentylcycloheptan-1-one.

Molecular Properties

Compound Name2-hydroxy-2-pentylcycloheptan-1-one
PubChem CID12920406
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-hydroxy-2-pentylcycloheptan-1-one
SMILESCCCCCC1(O)CCCCCC1=O
InChIInChI=1S/C12H22O2/c1-2-3-6-9-12(14)10-7-4-5-8-11(12)13/h14H,2-10H2,1H3
InChIKeyWUPKRYWCUBSQJO-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2-pentylcycloheptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-decyl-2-methylcyclohexan-1-one
CID 102124069
(2R)-2-hydroxy-2-oct-2-enylcyclopentan-1-one
CID 71355549
(2S)-2-butyl-2-methylcyclohexan-1-one
CID 10080777
2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one
CID 70469533
5-heptyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 65147147
1-dodecyl-2-oxocyclohexane-1-carbonitrile
CID 65395030
2-(1-bromoethenyl)-2-butylcyclononan-1-one
CID 102390500
1-heptylcycloheptan-1-ol
CID 57057960
1-octadecylcyclohexan-1-ol
CID 67204292
2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid
CID 24879605
(2R)-2-hydroxy-2-(4-phenoxybutyl)cyclopentan-1-one
CID 102347699
3,3-dioctadecyl-azacycloundecane-2,11-dione
CID 54119776

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-pentylcycloheptan-1-one?
The IUPAC name of 2-hydroxy-2-pentylcycloheptan-1-one (CID 12920406) is 2-hydroxy-2-pentylcycloheptan-1-one.
What is the SMILES notation for 2-hydroxy-2-pentylcycloheptan-1-one?
The canonical SMILES for 2-hydroxy-2-pentylcycloheptan-1-one is CCCCCC1(O)CCCCCC1=O.
What is the InChIKey of 2-hydroxy-2-pentylcycloheptan-1-one?
The InChIKey is WUPKRYWCUBSQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-3-6-9-12(14)10-7-4-5-8-11(12)13/h14H,2-10H2,1H3.
What are the key properties of 2-hydroxy-2-pentylcycloheptan-1-one?
2-hydroxy-2-pentylcycloheptan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-pentylcycloheptan-1-one is sourced from PubChem (CID 12920406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).