3,3-dimethylazepan-4-one

C8H15NO — CID 123496813

IUPAC3,3-dimethylazepan-4-one
SMILESCC1(C)CNCCCC1=O
InChIInChI=1S/C8H15NO/c1-8(2)6-9-5-3-4-7(8)10/h9H,3-6H2,1-2H3
InChIKeyVBNLSPIEVPTIGM-UHFFFAOYSA-N
MW141.21 g/mol
LogP0.97
Rot. Bonds

About 3,3-dimethylazepan-4-one

3,3-dimethylazepan-4-one (PubChem CID 123496813) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 3,3-dimethylazepan-4-one.

Molecular Properties

Compound Name3,3-dimethylazepan-4-one
PubChem CID123496813
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name3,3-dimethylazepan-4-one
SMILESCC1(C)CNCCCC1=O
InChIInChI=1S/C8H15NO/c1-8(2)6-9-5-3-4-7(8)10/h9H,3-6H2,1-2H3
InChIKeyVBNLSPIEVPTIGM-UHFFFAOYSA-N
XLogP0.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethylazepan-4-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

8,11,15,18-tetrazaspiro[5.13]nonadecan-5-one
CID 101251963
3,3-dimethyl-1,5-diazocane-2-thione
CID 143253901
6,9,13,16-tetrazaspiro[3.13]heptadecan-3-one
CID 101251967
2-tert-butyl-2-methylpiperidin-3-one;hydrochloride
CID 115024376
3,11-dimethyl-3,11-dinitro-1,5,9,13-tetrazacyclohexadecane
CID 15795404
2,2-dimethylcyclohexan-1-one;propanoic acid
CID 70117547
1-methyl-4-(3-methylpiperidine-3-carbonyl)piperazin-2-one
CID 64681617
6,6-dimethyl-4-propan-2-yl-1,4-diazepan-5-one
CID 83696982
sodium;2,2-dimethylcyclohexane-1,3-dione;hydride
CID 173462219
6,6-dimethyl-1,4,8,11-tetrazacyclotetradecane
CID 12710191
2-cyclohexyl-2-methylpiperidin-3-one;hydrochloride
CID 115038629
4-methyl-2-azaspiro[4.5]decan-6-one
CID 165478308

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylazepan-4-one?
The IUPAC name of 3,3-dimethylazepan-4-one (CID 123496813) is 3,3-dimethylazepan-4-one.
What is the SMILES notation for 3,3-dimethylazepan-4-one?
The canonical SMILES for 3,3-dimethylazepan-4-one is CC1(C)CNCCCC1=O.
What is the InChIKey of 3,3-dimethylazepan-4-one?
The InChIKey is VBNLSPIEVPTIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-8(2)6-9-5-3-4-7(8)10/h9H,3-6H2,1-2H3.
What are the key properties of 3,3-dimethylazepan-4-one?
3,3-dimethylazepan-4-one has a molecular weight of 141.21 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylazepan-4-one is sourced from PubChem (CID 123496813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).