1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone

C12H16O4 — CID 170818179

IUPAC1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(O)C(O)CO)cc1C
InChIInChI=1S/C12H16O4/c1-7-5-9(12(16)11(15)6-13)3-4-10(7)8(2)14/h3-5,11-13,15-16H,6H2,1-2H3
InChIKeyMPQYFWUDTCUGTF-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.58
Rot. Bonds4

About 1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone

1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone (PubChem CID 170818179) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone
PubChem CID170818179
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(O)C(O)CO)cc1C
InChIInChI=1S/C12H16O4/c1-7-5-9(12(16)11(15)6-13)3-4-10(7)8(2)14/h3-5,11-13,15-16H,6H2,1-2H3
InChIKeyMPQYFWUDTCUGTF-UHFFFAOYSA-N
XLogP0.58
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872602
tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832452
methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate
CID 171864392
1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone
CID 171862332
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
methyl 2-hydroxy-5-(1,2,3-trihydroxypropyl)benzoate
CID 170818438
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
1-[2-methyl-5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]furan-3-yl]ethanone
CID 12920809
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone
CID 170820160
1-[2-amino-5-(3-chloro-1,2-dihydroxypropyl)phenyl]ethanone
CID 171862518
1-(4-acetyl-3-methylphenyl)ethanone;1-(4-acetylphenyl)ethanone
CID 54481190

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone?
The IUPAC name of 1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone (CID 170818179) is 1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone?
The canonical SMILES for 1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone is CC(=O)c1ccc(C(O)C(O)CO)cc1C.
What is the InChIKey of 1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone?
The InChIKey is MPQYFWUDTCUGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-5-9(12(16)11(15)6-13)3-4-10(7)8(2)14/h3-5,11-13,15-16H,6H2,1-2H3.
What are the key properties of 1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone?
1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone has a molecular weight of 224.26 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(1,2,3-trihydroxypropyl)phenyl]ethanone is sourced from PubChem (CID 170818179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).