(1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one

C12H16O2 — CID 124705061

IUPAC(1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one
SMILESCc1cccc([C@H](O)C(=O)C(C)C)c1
InChIInChI=1S/C12H16O2/c1-8(2)11(13)12(14)10-6-4-5-9(3)7-10/h4-8,12,14H,1-3H3/t12-/m0/s1
InChIKeyDHLGGIZCIUWVBP-LBPRGKRZSA-N
MW192.26 g/mol
LogP2.25
Rot. Bonds3

About (1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one

(1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one (PubChem CID 124705061) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one.

Molecular Properties

Compound Name(1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one
PubChem CID124705061
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one
SMILESCc1cccc([C@H](O)C(=O)C(C)C)c1
InChIInChI=1S/C12H16O2/c1-8(2)11(13)12(14)10-6-4-5-9(3)7-10/h4-8,12,14H,1-3H3/t12-/m0/s1
InChIKeyDHLGGIZCIUWVBP-LBPRGKRZSA-N
XLogP2.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one
CID 129386810
1-hydroxy-3-methyl-1-naphthalen-2-ylbutan-2-one
CID 23568525
(1R,2R)-1-(3-methylphenyl)propane-1,2-diol
CID 134966873
(2S)-2-(3-methylphenyl)propanoate
CID 86312552
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
3-(3-methylphenyl)-2-oxobutanoic acid
CID 15158864
sodium 2-(3-methylphenyl)propanoate
CID 23706698
3-methyl-2-(3-methylphenyl)butanoyl chloride
CID 23465341
1,1-bis(3-methylphenyl)propan-2-one;ethane
CID 145153760
1,2-bis(3-methylphenyl)propan-1-one
CID 145487890
1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one
CID 151406599
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164

Frequently Asked Questions

What is the IUPAC name of (1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one?
The IUPAC name of (1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one (CID 124705061) is (1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one.
What is the SMILES notation for (1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one?
The canonical SMILES for (1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one is Cc1cccc([C@H](O)C(=O)C(C)C)c1.
What is the InChIKey of (1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one?
The InChIKey is DHLGGIZCIUWVBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16O2/c1-8(2)11(13)12(14)10-6-4-5-9(3)7-10/h4-8,12,14H,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one?
(1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-hydroxy-3-methyl-1-(3-methylphenyl)butan-2-one is sourced from PubChem (CID 124705061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).