ethane;2,2,3,4,4-pentamethylcyclohexan-1-one

C15H32O — CID 144627113

IUPACethane;2,2,3,4,4-pentamethylcyclohexan-1-one
SMILESCC.CC.CC1C(C)(C)CCC(=O)C1(C)C
InChIInChI=1S/C11H20O.2C2H6/c1-8-10(2,3)7-6-9(12)11(8,4)5;2*1-2/h8H,6-7H2,1-5H3;2*1-2H3
InChIKeyNHJWEDCXNFIQCS-UHFFFAOYSA-N
MW228.42 g/mol
LogP5.09
Rot. Bonds

About ethane;2,2,3,4,4-pentamethylcyclohexan-1-one

ethane;2,2,3,4,4-pentamethylcyclohexan-1-one (PubChem CID 144627113) has the molecular formula C15H32O and a molecular weight of 228.42 g/mol. Its IUPAC name is ethane;2,2,3,4,4-pentamethylcyclohexan-1-one.

Molecular Properties

Compound Nameethane;2,2,3,4,4-pentamethylcyclohexan-1-one
PubChem CID144627113
Molecular FormulaC15H32O
Molecular Weight228.42 g/mol
Exact Mass228.25
IUPAC Nameethane;2,2,3,4,4-pentamethylcyclohexan-1-one
SMILESCC.CC.CC1C(C)(C)CCC(=O)C1(C)C
InChIInChI=1S/C11H20O.2C2H6/c1-8-10(2,3)7-6-9(12)11(8,4)5;2*1-2/h8H,6-7H2,1-5H3;2*1-2H3
InChIKeyNHJWEDCXNFIQCS-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.42
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;2,2,3,4,4-pentamethylcyclohexan-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

2,3,3-trimethylcyclopentan-1-one
CID 12842713
(3aR,6aR)-3a,6a-dimethyl-2,3,5,6-tetrahydropentalene-1,4-dione
CID 2802599
(1S,6R)-1-methoxy-5,5-dimethylbicyclo[4.1.0]heptan-2-one
CID 130949681
1-hydroxy-5,5,6-trimethylpiperidin-2-one
CID 102314658
(8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one
CID 135272616
(1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione
CID 23631696
3-bromo-2,2-dimethylcyclohexane-1,4-dione
CID 154728965
2,2-difluoro-1-methylspiro[2.5]octan-6-one
CID 126845220
(1S,2R,7R,8R,9S)-8-hydroxy-2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecan-5-one
CID 162623235
(3S)-3-tert-butyl-2,2-dimethylcyclopentan-1-one
CID 70539958
(1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione
CID 131856739
3-ethyl-2,2-dimethylcyclopentan-1-one
CID 89158762

Frequently Asked Questions

What is the IUPAC name of ethane;2,2,3,4,4-pentamethylcyclohexan-1-one?
The IUPAC name of ethane;2,2,3,4,4-pentamethylcyclohexan-1-one (CID 144627113) is ethane;2,2,3,4,4-pentamethylcyclohexan-1-one.
What is the SMILES notation for ethane;2,2,3,4,4-pentamethylcyclohexan-1-one?
The canonical SMILES for ethane;2,2,3,4,4-pentamethylcyclohexan-1-one is CC.CC.CC1C(C)(C)CCC(=O)C1(C)C.
What is the InChIKey of ethane;2,2,3,4,4-pentamethylcyclohexan-1-one?
The InChIKey is NHJWEDCXNFIQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O.2C2H6/c1-8-10(2,3)7-6-9(12)11(8,4)5;2*1-2/h8H,6-7H2,1-5H3;2*1-2H3.
What are the key properties of ethane;2,2,3,4,4-pentamethylcyclohexan-1-one?
ethane;2,2,3,4,4-pentamethylcyclohexan-1-one has a molecular weight of 228.42 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,3,4,4-pentamethylcyclohexan-1-one is sourced from PubChem (CID 144627113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).