2,7-dimethyl-5-propan-2-yloctan-4-one

C13H26O — CID 140579631

IUPAC2,7-dimethyl-5-propan-2-yloctan-4-one
SMILESCC(C)CC(=O)C(CC(C)C)C(C)C
InChIInChI=1S/C13H26O/c1-9(2)7-12(11(5)6)13(14)8-10(3)4/h9-12H,7-8H2,1-6H3
InChIKeyMUMRVBKTQUWSAT-UHFFFAOYSA-N
MW198.35 g/mol
LogP3.92
Rot. Bonds6

About 2,7-dimethyl-5-propan-2-yloctan-4-one

2,7-dimethyl-5-propan-2-yloctan-4-one (PubChem CID 140579631) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 2,7-dimethyl-5-propan-2-yloctan-4-one.

Molecular Properties

Compound Name2,7-dimethyl-5-propan-2-yloctan-4-one
PubChem CID140579631
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name2,7-dimethyl-5-propan-2-yloctan-4-one
SMILESCC(C)CC(=O)C(CC(C)C)C(C)C
InChIInChI=1S/C13H26O/c1-9(2)7-12(11(5)6)13(14)8-10(3)4/h9-12H,7-8H2,1-6H3
InChIKeyMUMRVBKTQUWSAT-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one
CID 167659138
1,1-dichloro-4-methylpentan-2-one
CID 5323818
6-methyl-4-oxo-2-propan-2-ylheptanoic acid
CID 76763066
(2S,4R,5R)-4,5,7-trimethyl-2-propan-2-yloctanoic acid
CID 56628753
2,5-dimethylheptan-4-one
CID 12580686
N-(2-aminoethyl)-4-methyl-2-propan-2-ylpentanamide
CID 118593084
2-hydroxy-2,6-dimethyl-3-propan-2-ylheptan-4-one
CID 121013764
5-methyl-2-nitroso-3-propan-2-ylhex-1-ene
CID 167256004
3-(1-hydroxyethyl)-5-methylhexan-2-one
CID 130027593
2,4,7-trimethyloctane-3,5-dione
CID 559050
3,6-dimethylhept-1-en-4-one
CID 10374543
6-methyl-3-propan-2-ylheptane-2,5-dione
CID 90730918

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-5-propan-2-yloctan-4-one?
The IUPAC name of 2,7-dimethyl-5-propan-2-yloctan-4-one (CID 140579631) is 2,7-dimethyl-5-propan-2-yloctan-4-one.
What is the SMILES notation for 2,7-dimethyl-5-propan-2-yloctan-4-one?
The canonical SMILES for 2,7-dimethyl-5-propan-2-yloctan-4-one is CC(C)CC(=O)C(CC(C)C)C(C)C.
What is the InChIKey of 2,7-dimethyl-5-propan-2-yloctan-4-one?
The InChIKey is MUMRVBKTQUWSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-9(2)7-12(11(5)6)13(14)8-10(3)4/h9-12H,7-8H2,1-6H3.
What are the key properties of 2,7-dimethyl-5-propan-2-yloctan-4-one?
2,7-dimethyl-5-propan-2-yloctan-4-one has a molecular weight of 198.35 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-5-propan-2-yloctan-4-one is sourced from PubChem (CID 140579631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).