3-(1-hydroxyethyl)-4-methylbenzoic acid

C10H12O3 — CID 83387982

IUPAC3-(1-hydroxyethyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C(C)O
InChIInChI=1S/C10H12O3/c1-6-3-4-8(10(12)13)5-9(6)7(2)11/h3-5,7,11H,1-2H3,(H,12,13)
InChIKeyTWRSQZGNLURFLA-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.75
Rot. Bonds2

About 3-(1-hydroxyethyl)-4-methylbenzoic acid

3-(1-hydroxyethyl)-4-methylbenzoic acid (PubChem CID 83387982) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-4-methylbenzoic acid
PubChem CID83387982
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-(1-hydroxyethyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C(C)O
InChIInChI=1S/C10H12O3/c1-6-3-4-8(10(12)13)5-9(6)7(2)11/h3-5,7,11H,1-2H3,(H,12,13)
InChIKeyTWRSQZGNLURFLA-UHFFFAOYSA-N
XLogP1.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid
CID 66510614
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
CID 171894105
4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid
CID 134384719
3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid
CID 55274508
3-(2-hydroxypropan-2-yl)-4-methylbenzoic acid
CID 83384782
ethane-1,1-diol;terephthalic acid
CID 68971815
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
4-(1-hydroxyethyl)-3-(4-methyl-1,3-thiazol-2-yl)benzoic acid
CID 175246977
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
2-(dihydroxymethyl)terephthalic acid
CID 5246334
3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 62338545

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-4-methylbenzoic acid?
The IUPAC name of 3-(1-hydroxyethyl)-4-methylbenzoic acid (CID 83387982) is 3-(1-hydroxyethyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(1-hydroxyethyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(1-hydroxyethyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1C(C)O.
What is the InChIKey of 3-(1-hydroxyethyl)-4-methylbenzoic acid?
The InChIKey is TWRSQZGNLURFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-3-4-8(10(12)13)5-9(6)7(2)11/h3-5,7,11H,1-2H3,(H,12,13).
What are the key properties of 3-(1-hydroxyethyl)-4-methylbenzoic acid?
3-(1-hydroxyethyl)-4-methylbenzoic acid has a molecular weight of 180.20 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-4-methylbenzoic acid is sourced from PubChem (CID 83387982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).