2-nonylcyclododecan-1-one

C21H40O — CID 14296722

IUPAC2-nonylcyclododecan-1-one
SMILESCCCCCCCCCC1CCCCCCCCCCC1=O
InChIInChI=1S/C21H40O/c1-2-3-4-5-8-11-14-17-20-18-15-12-9-6-7-10-13-16-19-21(20)22/h20H,2-19H2,1H3
InChIKeyDZPAUPPROAUKFB-UHFFFAOYSA-N
MW308.55 g/mol
LogP7.23
Rot. Bonds8

About 2-nonylcyclododecan-1-one

2-nonylcyclododecan-1-one (PubChem CID 14296722) has the molecular formula C21H40O and a molecular weight of 308.55 g/mol. Its IUPAC name is 2-nonylcyclododecan-1-one.

Molecular Properties

Compound Name2-nonylcyclododecan-1-one
PubChem CID14296722
Molecular FormulaC21H40O
Molecular Weight308.55 g/mol
Exact Mass308.31
IUPAC Name2-nonylcyclododecan-1-one
SMILESCCCCCCCCCC1CCCCCCCCCCC1=O
InChIInChI=1S/C21H40O/c1-2-3-4-5-8-11-14-17-20-18-15-12-9-6-7-10-13-16-19-21(20)22/h20H,2-19H2,1H3
InChIKeyDZPAUPPROAUKFB-UHFFFAOYSA-N
XLogP7.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
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'}

Analyze 2-nonylcyclododecan-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

(2R)-2-pentylcyclohexan-1-one
CID 86310435
carbon monoxide;cobalt;2-hexylcyclohexan-1-one
CID 134877528
2-decylcyclopentan-1-one
CID 12823821
formic acid;2-pentylcyclohexan-1-one
CID 174877274
hexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium
CID 151800654
2-butylcyclohexan-1-one;ethene
CID 174843360
1,1'-biphenyl;2-pentylcyclohexan-1-one
CID 174847446
2-(3-butylsulfonylpropyl)cyclododecan-1-one
CID 20501205
2-butylcyclopentan-1-one;methanamine
CID 174247706
2-butylcyclopentan-1-one;N,N-dimethylmethanamine
CID 145289923
2-(4-bromobutyl)cyclohexan-1-one
CID 12628235
2-decylcyclohexan-1-one;2,6-diaminohexanoic acid
CID 66768529

Frequently Asked Questions

What is the IUPAC name of 2-nonylcyclododecan-1-one?
The IUPAC name of 2-nonylcyclododecan-1-one (CID 14296722) is 2-nonylcyclododecan-1-one.
What is the SMILES notation for 2-nonylcyclododecan-1-one?
The canonical SMILES for 2-nonylcyclododecan-1-one is CCCCCCCCCC1CCCCCCCCCCC1=O.
What is the InChIKey of 2-nonylcyclododecan-1-one?
The InChIKey is DZPAUPPROAUKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O/c1-2-3-4-5-8-11-14-17-20-18-15-12-9-6-7-10-13-16-19-21(20)22/h20H,2-19H2,1H3.
What are the key properties of 2-nonylcyclododecan-1-one?
2-nonylcyclododecan-1-one has a molecular weight of 308.55 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonylcyclododecan-1-one is sourced from PubChem (CID 14296722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).