2,5-dimethylheptan-4-one

C9H18O — CID 12580686

IUPAC2,5-dimethylheptan-4-one
SMILESCCC(C)C(=O)CC(C)C
InChIInChI=1S/C9H18O/c1-5-8(4)9(10)6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyAHXADOAHIKYQRT-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.65
Rot. Bonds4

About 2,5-dimethylheptan-4-one

2,5-dimethylheptan-4-one (PubChem CID 12580686) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 2,5-dimethylheptan-4-one.

Molecular Properties

Compound Name2,5-dimethylheptan-4-one
PubChem CID12580686
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name2,5-dimethylheptan-4-one
SMILESCCC(C)C(=O)CC(C)C
InChIInChI=1S/C9H18O/c1-5-8(4)9(10)6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyAHXADOAHIKYQRT-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-dimethyloctan-4-one
CID 88817499
(2S,5S)-5-methyl-2-sulfanylheptan-4-one
CID 129391433
(5S)-1,2-dihydroxy-5-methylheptan-4-one
CID 168860493
1,2-dihydroxy-5-methylheptan-4-one
CID 168860492
2,5-dimethyl-1-methylsulfinylhexan-3-one
CID 146932132
1-amino-3-methylpentan-2-one;hydrochloride
CID 154878698
(5S)-5-methylheptane-2,4-dione
CID 59270261
4,7-dimethyl-5-oxooctanal
CID 57274522
3-methylbutanoyl 2-methylbutanoate
CID 87157626
(5R)-2,5,8-trimethylnon-7-en-4-one
CID 15382477
1,1-dichloro-4-methylpentan-2-one
CID 5323818
4-methyl-3-oxohexanamide
CID 91421150

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylheptan-4-one?
The IUPAC name of 2,5-dimethylheptan-4-one (CID 12580686) is 2,5-dimethylheptan-4-one.
What is the SMILES notation for 2,5-dimethylheptan-4-one?
The canonical SMILES for 2,5-dimethylheptan-4-one is CCC(C)C(=O)CC(C)C.
What is the InChIKey of 2,5-dimethylheptan-4-one?
The InChIKey is AHXADOAHIKYQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-5-8(4)9(10)6-7(2)3/h7-8H,5-6H2,1-4H3.
What are the key properties of 2,5-dimethylheptan-4-one?
2,5-dimethylheptan-4-one has a molecular weight of 142.24 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylheptan-4-one is sourced from PubChem (CID 12580686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).