4-hydroxy-5-methylheptan-2-one

C8H16O2 — CID 57287974

IUPAC4-hydroxy-5-methylheptan-2-one
SMILESCCC(C)C(O)CC(C)=O
InChIInChI=1S/C8H16O2/c1-4-6(2)8(10)5-7(3)9/h6,8,10H,4-5H2,1-3H3
InChIKeyVKGRTRSSOZOFRP-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.37
Rot. Bonds4

About 4-hydroxy-5-methylheptan-2-one

4-hydroxy-5-methylheptan-2-one (PubChem CID 57287974) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 4-hydroxy-5-methylheptan-2-one.

Molecular Properties

Compound Name4-hydroxy-5-methylheptan-2-one
PubChem CID57287974
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name4-hydroxy-5-methylheptan-2-one
SMILESCCC(C)C(O)CC(C)=O
InChIInChI=1S/C8H16O2/c1-4-6(2)8(10)5-7(3)9/h6,8,10H,4-5H2,1-3H3
InChIKeyVKGRTRSSOZOFRP-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

(2S,3S)-3-methyl-2-(2-oxopropyl)pentanamide
CID 58071164
3-methyl-6-methylideneoctan-4-ol
CID 66045779
4-methylpentan-2-one;propane
CID 22138072
4-hydroxy-5-(4-hydroxypentan-2-yloxy)hexan-2-one
CID 59939295
(4R,6R)-4,6-dihydroxyoctan-2-one
CID 58846635
butan-2-yl-dihydroxy-(2-oxopropyl)phosphanium
CID 90711892
4,7-dimethylnonan-2-one
CID 87291820
(4R,6R)-4,6-dimethyloctan-2-one
CID 15199451
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
(2S)-N-[(2R,3S)-2-hydroxy-3-methylpentyl]-2-methylbutanamide
CID 97227824
4-methoxyhexan-2-one;3-methoxypentanoic acid
CID 157200389
acetic acid;bis(butan-2-ol)
CID 139558658

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methylheptan-2-one?
The IUPAC name of 4-hydroxy-5-methylheptan-2-one (CID 57287974) is 4-hydroxy-5-methylheptan-2-one.
What is the SMILES notation for 4-hydroxy-5-methylheptan-2-one?
The canonical SMILES for 4-hydroxy-5-methylheptan-2-one is CCC(C)C(O)CC(C)=O.
What is the InChIKey of 4-hydroxy-5-methylheptan-2-one?
The InChIKey is VKGRTRSSOZOFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-6(2)8(10)5-7(3)9/h6,8,10H,4-5H2,1-3H3.
What are the key properties of 4-hydroxy-5-methylheptan-2-one?
4-hydroxy-5-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 4-hydroxy-5-methylheptan-2-one is sourced from PubChem (CID 57287974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).