(3S)-3-hydroxy-3-methylheptane-2,4-dione

C8H14O3 — CID 131227261

IUPAC(3S)-3-hydroxy-3-methylheptane-2,4-dione
SMILESCCCC(=O)[C@@](C)(O)C(C)=O
InChIInChI=1S/C8H14O3/c1-4-5-7(10)8(3,11)6(2)9/h11H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyGSSADRNAASRQSU-QMMMGPOBSA-N
MW158.20 g/mol
LogP0.70
Rot. Bonds4

About (3S)-3-hydroxy-3-methylheptane-2,4-dione

(3S)-3-hydroxy-3-methylheptane-2,4-dione (PubChem CID 131227261) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-methylheptane-2,4-dione.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-methylheptane-2,4-dione
PubChem CID131227261
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(3S)-3-hydroxy-3-methylheptane-2,4-dione
SMILESCCCC(=O)[C@@](C)(O)C(C)=O
InChIInChI=1S/C8H14O3/c1-4-5-7(10)8(3,11)6(2)9/h11H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyGSSADRNAASRQSU-QMMMGPOBSA-N
XLogP0.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-6,6,6-trifluoro-3-hydroxy-3-methylhexane-2,4-dione
CID 124638793
3,3-dimethylbutan-2-one;2,2-dimethylhexan-3-one;2,2-dimethylpentan-3-one
CID 157431083
3,3-diethylheptane-2,4-dione
CID 174496299
2-methylbutan-2-ol;pentan-2-one
CID 88715177
2-hydroxy-2-phenylhexan-3-one
CID 3696245
1,1,1-trichloropentan-2-one
CID 87815684
bis(2-butanoyl-2-methylpropanedioate);titanium(4+)
CID 175928304
ethane;3-fluoro-3-methylpentane;pentan-2-one
CID 142363622
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
5,5-bis(hydroxymethyl)nonane-4,6-dione
CID 141214701
3-fluoro-3-methylhexan-2-one
CID 157210993
3,3-diethylheptane-2,4-dione;propanedioic acid
CID 175306786

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-methylheptane-2,4-dione?
The IUPAC name of (3S)-3-hydroxy-3-methylheptane-2,4-dione (CID 131227261) is (3S)-3-hydroxy-3-methylheptane-2,4-dione.
What is the SMILES notation for (3S)-3-hydroxy-3-methylheptane-2,4-dione?
The canonical SMILES for (3S)-3-hydroxy-3-methylheptane-2,4-dione is CCCC(=O)[C@@](C)(O)C(C)=O.
What is the InChIKey of (3S)-3-hydroxy-3-methylheptane-2,4-dione?
The InChIKey is GSSADRNAASRQSU-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-5-7(10)8(3,11)6(2)9/h11H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-methylheptane-2,4-dione?
(3S)-3-hydroxy-3-methylheptane-2,4-dione has a molecular weight of 158.20 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-methylheptane-2,4-dione is sourced from PubChem (CID 131227261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).