1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one

C13H18O2 — CID 139755701

IUPAC1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one
SMILESCC(C)c1ccccc1C(C)C(=O)CO
InChIInChI=1S/C13H18O2/c1-9(2)11-6-4-5-7-12(11)10(3)13(15)8-14/h4-7,9-10,14H,8H2,1-3H3
InChIKeyHUMSBKWFJJGBJR-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.47
Rot. Bonds4

About 1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one

1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one (PubChem CID 139755701) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one.

Molecular Properties

Compound Name1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one
PubChem CID139755701
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one
SMILESCC(C)c1ccccc1C(C)C(=O)CO
InChIInChI=1S/C13H18O2/c1-9(2)11-6-4-5-7-12(11)10(3)13(15)8-14/h4-7,9-10,14H,8H2,1-3H3
InChIKeyHUMSBKWFJJGBJR-UHFFFAOYSA-N
XLogP2.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 66999361
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1,3-bis(2-propan-2-ylphenyl)propan-2-one
CID 21115419
1,2-di(propan-2-yl)benzene;1-sulfanylethanol
CID 174932639
(3S,4R)-4-(2-bromophenyl)-1,3,4-trihydroxybutan-2-one
CID 11543647
2-(2-propan-2-ylphenyl)acetic acid;hydrochloride
CID 70396456
3-chloro-2-(2-propan-2-ylphenyl)propan-1-ol
CID 177455264
2-(2-propan-2-ylphenyl)acetamide
CID 22163985
(1S)-2-bromo-1-(2-propan-2-ylphenyl)ethanol
CID 141407511
1,3-dimethoxypropan-2-yl 2-propan-2-ylbenzoate
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N-hydroxy-2-(2-propan-2-ylphenyl)acetamide
CID 142619078

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one?
The IUPAC name of 1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one (CID 139755701) is 1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one.
What is the SMILES notation for 1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one?
The canonical SMILES for 1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one is CC(C)c1ccccc1C(C)C(=O)CO.
What is the InChIKey of 1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one?
The InChIKey is HUMSBKWFJJGBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9(2)11-6-4-5-7-12(11)10(3)13(15)8-14/h4-7,9-10,14H,8H2,1-3H3.
What are the key properties of 1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one?
1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-(2-propan-2-ylphenyl)butan-2-one is sourced from PubChem (CID 139755701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).