3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one

C13H26O — CID 130306251

IUPAC3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one
SMILESCC(=O)C(C)(CC(C)C)CC(C)(C)C
InChIInChI=1S/C13H26O/c1-10(2)8-13(7,11(3)14)9-12(4,5)6/h10H,8-9H2,1-7H3
InChIKeyCETXGYVPVNAEPN-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.06
Rot. Bonds4

About 3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one

3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one (PubChem CID 130306251) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one.

Molecular Properties

Compound Name3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one
PubChem CID130306251
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one
SMILESCC(=O)C(C)(CC(C)C)CC(C)(C)C
InChIInChI=1S/C13H26O/c1-10(2)8-13(7,11(3)14)9-12(4,5)6/h10H,8-9H2,1-7H3
InChIKeyCETXGYVPVNAEPN-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-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

5-acetyl-3-(2,2-dimethylpropyl)-7-ethyl-3,5,7-trimethylnonane-2,8-dione
CID 130177463
3,3,5-trimethylhexan-2-one
CID 2776079
acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
N-hydroxyacetamide;2,2,4-trimethylpentane
CID 153344333
4-(2,2-dimethylpropyl)-2,2,6,6-tetramethyl-4-(2-methylpropyl)heptane
CID 167346782
(3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one
CID 161166707
2-(aminomethyl)-2,4-dimethylpentanoic acid
CID 106487145
N-(3,5-dimethyl-2-oxohexan-3-yl)acetamide
CID 163676270
5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione
CID 58195604
3,3-dimethylbutan-2-one;2-methylbutane
CID 91459434
(2R)-2-acetamido-2,4-dimethylpentanoic acid
CID 22858890
N-ethylethanamine;2,2,4,4,6-pentamethylheptane
CID 177149060

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one?
The IUPAC name of 3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one (CID 130306251) is 3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one.
What is the SMILES notation for 3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one?
The canonical SMILES for 3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one is CC(=O)C(C)(CC(C)C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one?
The InChIKey is CETXGYVPVNAEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-10(2)8-13(7,11(3)14)9-12(4,5)6/h10H,8-9H2,1-7H3.
What are the key properties of 3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one?
3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one has a molecular weight of 198.35 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one is sourced from PubChem (CID 130306251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).