3-hydroxy-4-methylheptan-2-one

C8H16O2 — CID 45085736

IUPAC3-hydroxy-4-methylheptan-2-one
SMILESCCCC(C)C(O)C(C)=O
InChIInChI=1S/C8H16O2/c1-4-5-6(2)8(10)7(3)9/h6,8,10H,4-5H2,1-3H3
InChIKeyBIUQEUDHRROKJH-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.37
Rot. Bonds4

About 3-hydroxy-4-methylheptan-2-one

3-hydroxy-4-methylheptan-2-one (PubChem CID 45085736) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 3-hydroxy-4-methylheptan-2-one.

Molecular Properties

Compound Name3-hydroxy-4-methylheptan-2-one
PubChem CID45085736
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name3-hydroxy-4-methylheptan-2-one
SMILESCCCC(C)C(O)C(C)=O
InChIInChI=1S/C8H16O2/c1-4-5-6(2)8(10)7(3)9/h6,8,10H,4-5H2,1-3H3
InChIKeyBIUQEUDHRROKJH-UHFFFAOYSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-3-methylhexanamide
CID 62226604
(4S)-4-amino-3-hydroxyheptan-2-one
CID 58331979
3-hydroxyhexan-2-one
CID 15525237
2-methyl-1-sulfanylpentan-1-ol
CID 154061587
N-(2,2-dihydroxyethyl)-2-hydroxy-3-methylhexanamide
CID 59918479
(3R,4S)-4-hydroxy-3-methylheptan-2-one
CID 13172578
(2R)-3-methylhexan-2-ol
CID 88692749
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559
2-pentan-2-ylpropanedioic acid
CID 11469359
3-hydroxy-4-methylheptanoate
CID 19853472
6-hydroxy-5-methylnonan-2-one
CID 58027509
(4R)-4-methylheptan-3-ol
CID 12799251

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methylheptan-2-one?
The IUPAC name of 3-hydroxy-4-methylheptan-2-one (CID 45085736) is 3-hydroxy-4-methylheptan-2-one.
What is the SMILES notation for 3-hydroxy-4-methylheptan-2-one?
The canonical SMILES for 3-hydroxy-4-methylheptan-2-one is CCCC(C)C(O)C(C)=O.
What is the InChIKey of 3-hydroxy-4-methylheptan-2-one?
The InChIKey is BIUQEUDHRROKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-5-6(2)8(10)7(3)9/h6,8,10H,4-5H2,1-3H3.
What are the key properties of 3-hydroxy-4-methylheptan-2-one?
3-hydroxy-4-methylheptan-2-one has a molecular weight of 144.21 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methylheptan-2-one is sourced from PubChem (CID 45085736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).