1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one

C12H16O3 — CID 146682720

IUPAC1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc(CO)ccc1O
InChIInChI=1S/C12H16O3/c1-8(2)5-12(15)10-6-9(7-13)3-4-11(10)14/h3-4,6,8,13-14H,5,7H2,1-2H3
InChIKeyCZWHKEJZNOGUGC-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.11
Rot. Bonds4

About 1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one

1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one (PubChem CID 146682720) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one
PubChem CID146682720
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc(CO)ccc1O
InChIInChI=1S/C12H16O3/c1-8(2)5-12(15)10-6-9(7-13)3-4-11(10)14/h3-4,6,8,13-14H,5,7H2,1-2H3
InChIKeyCZWHKEJZNOGUGC-UHFFFAOYSA-N
XLogP2.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one
CID 15489187
2-hydroxy-5-(hydroxymethyl)benzoic acid;hydrate
CID 143701810
1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one
CID 121220947
1-(3-hydroxynaphthalen-2-yl)-3-methylbutan-1-one
CID 58544370
1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one
CID 91141128
2-bromo-1-[5-(chloromethyl)-2-hydroxyphenyl]propan-1-one
CID 130894976
1-(2-amino-3-hydroxyphenyl)-3-methylbutan-1-one
CID 89289016
1-[2-hydroxy-5-(methoxymethyl)phenyl]butane-1,3-dione
CID 22763994
2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one
CID 131216691
1-(2,5-dihydroxyphenyl)-15-hydroxy-3-methylpentadecan-1-one
CID 67533181
3-methyl-1-[2,4,6-trihydroxy-3-(3-methylbutanoyl)phenyl]butan-1-one
CID 15659413
5-(hydroxymethyl)-2-propan-2-ylphenol
CID 14002478

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one (CID 146682720) is 1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one is CC(C)CC(=O)c1cc(CO)ccc1O.
What is the InChIKey of 1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one?
The InChIKey is CZWHKEJZNOGUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(2)5-12(15)10-6-9(7-13)3-4-11(10)14/h3-4,6,8,13-14H,5,7H2,1-2H3.
What are the key properties of 1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one?
1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one has a molecular weight of 208.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-5-(hydroxymethyl)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 146682720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).