(3R,4S)-4-hydroxy-3-methylheptan-2-one

C8H16O2 — CID 13172578

IUPAC(3R,4S)-4-hydroxy-3-methylheptan-2-one
SMILESCCC[C@H](O)[C@@H](C)C(C)=O
InChIInChI=1S/C8H16O2/c1-4-5-8(10)6(2)7(3)9/h6,8,10H,4-5H2,1-3H3/t6-,8-/m0/s1
InChIKeyNQORAOWGAVMMJT-XPUUQOCRSA-N
MW144.21 g/mol
LogP1.37
Rot. Bonds4

About (3R,4S)-4-hydroxy-3-methylheptan-2-one

(3R,4S)-4-hydroxy-3-methylheptan-2-one (PubChem CID 13172578) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-3-methylheptan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-3-methylheptan-2-one
PubChem CID13172578
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name(3R,4S)-4-hydroxy-3-methylheptan-2-one
SMILESCCC[C@H](O)[C@@H](C)C(C)=O
InChIInChI=1S/C8H16O2/c1-4-5-8(10)6(2)7(3)9/h6,8,10H,4-5H2,1-3H3/t6-,8-/m0/s1
InChIKeyNQORAOWGAVMMJT-XPUUQOCRSA-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

4-hydroxy-3-methyldecan-2-one
CID 14120382
(4S,5R)-5-hydroxy-4-methyloctan-3-one
CID 12759357
methyl (2R,3R)-3-hydroxy-2-methylhexanoate
CID 12755434
3-hydroxyhexan-2-one
CID 15525237
3-hydroxy-4-methylheptan-2-one
CID 45085736
6-hydroxy-5-methylnonan-2-one
CID 58027509
hexane-2,3-diol
CID 159913798
4-cyclopropyl-3-methylheptan-2-one
CID 166116271
acetic acid;2-nitrohexan-3-ol
CID 57348377
octane-4,5-diol;hydrate
CID 141056272
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate
CID 124636599
acetyl 2-acetyl-3-hydroxyhexanoate
CID 174800593

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-3-methylheptan-2-one?
The IUPAC name of (3R,4S)-4-hydroxy-3-methylheptan-2-one (CID 13172578) is (3R,4S)-4-hydroxy-3-methylheptan-2-one.
What is the SMILES notation for (3R,4S)-4-hydroxy-3-methylheptan-2-one?
The canonical SMILES for (3R,4S)-4-hydroxy-3-methylheptan-2-one is CCC[C@H](O)[C@@H](C)C(C)=O.
What is the InChIKey of (3R,4S)-4-hydroxy-3-methylheptan-2-one?
The InChIKey is NQORAOWGAVMMJT-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-5-8(10)6(2)7(3)9/h6,8,10H,4-5H2,1-3H3/t6-,8-/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-3-methylheptan-2-one?
(3R,4S)-4-hydroxy-3-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 (3R,4S)-4-hydroxy-3-methylheptan-2-one is sourced from PubChem (CID 13172578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).