2-(3-methylbutan-2-yl)oxan-4-one

C10H18O2 — CID 131153945

IUPAC2-(3-methylbutan-2-yl)oxan-4-one
SMILESCC(C)C(C)C1CC(=O)CCO1
InChIInChI=1S/C10H18O2/c1-7(2)8(3)10-6-9(11)4-5-12-10/h7-8,10H,4-6H2,1-3H3
InChIKeyTXPHXCKQBNPTKA-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.03
Rot. Bonds2

About 2-(3-methylbutan-2-yl)oxan-4-one

2-(3-methylbutan-2-yl)oxan-4-one (PubChem CID 131153945) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-(3-methylbutan-2-yl)oxan-4-one.

Molecular Properties

Compound Name2-(3-methylbutan-2-yl)oxan-4-one
PubChem CID131153945
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-(3-methylbutan-2-yl)oxan-4-one
SMILESCC(C)C(C)C1CC(=O)CCO1
InChIInChI=1S/C10H18O2/c1-7(2)8(3)10-6-9(11)4-5-12-10/h7-8,10H,4-6H2,1-3H3
InChIKeyTXPHXCKQBNPTKA-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3-methylbutan-2-yl)oxan-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

2-(1-dimethylsilyloxy-2,2-dimethylpropyl)oxan-4-one
CID 173174133
CID 18616635
CID 18616635
2-(3-methylbutan-2-yl)cyclohexane-1,4-dione
CID 91499284
2-(2-ethylcyclohexyl)oxan-4-one
CID 130802708
4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one
CID 58749642
(3S)-3-(1-hydroxy-2-methylpropyl)cyclopentan-1-one
CID 58072083
(2R)-2-(4-ethylphenyl)oxan-4-one
CID 45094741
(2S)-2-[hydroxy(methoxy)methyl]-1,4-oxazepan-5-one
CID 118266972
(3S)-3-propan-2-ylcyclopentan-1-one
CID 10855459
(3S)-3-trimethylsilylcyclopentan-1-one
CID 14001619
(2R)-2-(4-chlorophenyl)oxan-4-one
CID 131855614
cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one
CID 121421968

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-yl)oxan-4-one?
The IUPAC name of 2-(3-methylbutan-2-yl)oxan-4-one (CID 131153945) is 2-(3-methylbutan-2-yl)oxan-4-one.
What is the SMILES notation for 2-(3-methylbutan-2-yl)oxan-4-one?
The canonical SMILES for 2-(3-methylbutan-2-yl)oxan-4-one is CC(C)C(C)C1CC(=O)CCO1.
What is the InChIKey of 2-(3-methylbutan-2-yl)oxan-4-one?
The InChIKey is TXPHXCKQBNPTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(2)8(3)10-6-9(11)4-5-12-10/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 2-(3-methylbutan-2-yl)oxan-4-one?
2-(3-methylbutan-2-yl)oxan-4-one has a molecular weight of 170.25 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-yl)oxan-4-one is sourced from PubChem (CID 131153945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).