2-methylpentane;2-methylpentan-3-one

C12H26O — CID 160798944

IUPAC2-methylpentane;2-methylpentan-3-one
SMILESCCC(=O)C(C)C.CCCC(C)C
InChIInChI=1S/C6H12O.C6H14/c1-4-6(7)5(2)3;1-4-5-6(2)3/h5H,4H2,1-3H3;6H,4-5H2,1-3H3
InChIKeySCUPACUMOPSWFB-UHFFFAOYSA-N
MW186.34 g/mol
LogP4.06
Rot. Bonds4

About 2-methylpentane;2-methylpentan-3-one

2-methylpentane;2-methylpentan-3-one (PubChem CID 160798944) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 2-methylpentane;2-methylpentan-3-one.

Molecular Properties

Compound Name2-methylpentane;2-methylpentan-3-one
PubChem CID160798944
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name2-methylpentane;2-methylpentan-3-one
SMILESCCC(=O)C(C)C.CCCC(C)C
InChIInChI=1S/C6H12O.C6H14/c1-4-6(7)5(2)3;1-4-5-6(2)3/h5H,4H2,1-3H3;6H,4-5H2,1-3H3
InChIKeySCUPACUMOPSWFB-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-methylpentane;2-methylpentan-3-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

aluminum;2-methylpentan-3-one;triiodide
CID 163663533
2-methylpentane
CID 7892
(4R)-4-methylheptan-3-one
CID 12696684
2-methylpentan-3-one;4-methylpentan-2-one
CID 87147995
2-methyl-5-propyloctan-3-one
CID 130340917
ethane;2-methylpentane
CID 143713716
azane;2-methylpentane
CID 18347292
2-methylpentane;hydroiodide
CID 160726714
azane;2-methylpentane
CID 87098569
(4R)-4-propan-2-ylheptan-3-one
CID 95003187
acetic acid;deuteriomethane;2-methylpentane
CID 158669064
butanoic acid;2-methylpentane
CID 87252946

Frequently Asked Questions

What is the IUPAC name of 2-methylpentane;2-methylpentan-3-one?
The IUPAC name of 2-methylpentane;2-methylpentan-3-one (CID 160798944) is 2-methylpentane;2-methylpentan-3-one.
What is the SMILES notation for 2-methylpentane;2-methylpentan-3-one?
The canonical SMILES for 2-methylpentane;2-methylpentan-3-one is CCC(=O)C(C)C.CCCC(C)C.
What is the InChIKey of 2-methylpentane;2-methylpentan-3-one?
The InChIKey is SCUPACUMOPSWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C6H14/c1-4-6(7)5(2)3;1-4-5-6(2)3/h5H,4H2,1-3H3;6H,4-5H2,1-3H3.
What are the key properties of 2-methylpentane;2-methylpentan-3-one?
2-methylpentane;2-methylpentan-3-one has a molecular weight of 186.34 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 2-methylpentane;2-methylpentan-3-one is sourced from PubChem (CID 160798944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).