3-acetyloxy-2-methylbenzoic acid;hydrochloride

C10H11ClO4 — CID 172770028

IUPAC3-acetyloxy-2-methylbenzoic acid;hydrochloride
SMILESCC(=O)Oc1cccc(C(=O)O)c1C.Cl
InChIInChI=1S/C10H10O4.ClH/c1-6-8(10(12)13)4-3-5-9(6)14-7(2)11;/h3-5H,1-2H3,(H,12,13);1H
InChIKeyMVGGDKODWCKANP-UHFFFAOYSA-N
MW230.65 g/mol
LogP2.04
Rot. Bonds2

About 3-acetyloxy-2-methylbenzoic acid;hydrochloride

3-acetyloxy-2-methylbenzoic acid;hydrochloride (PubChem CID 172770028) has the molecular formula C10H11ClO4 and a molecular weight of 230.65 g/mol. Its IUPAC name is 3-acetyloxy-2-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-acetyloxy-2-methylbenzoic acid;hydrochloride
PubChem CID172770028
Molecular FormulaC10H11ClO4
Molecular Weight230.65 g/mol
Exact Mass230.03
IUPAC Name3-acetyloxy-2-methylbenzoic acid;hydrochloride
SMILESCC(=O)Oc1cccc(C(=O)O)c1C.Cl
InChIInChI=1S/C10H10O4.ClH/c1-6-8(10(12)13)4-3-5-9(6)14-7(2)11;/h3-5H,1-2H3,(H,12,13);1H
InChIKeyMVGGDKODWCKANP-UHFFFAOYSA-N
XLogP2.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-acetyloxy-2-methylbenzoic acid
CID 3798557
3-(2-hydroxybenzoyl)oxy-2-methylbenzoic acid
CID 129189954
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
2-methyl-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 69362108
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
2,6-diacetyloxybenzoic acid
CID 10007406
3-acetyloxy-2-methoxycarbonylbenzoic acid
CID 138974529
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-acetyloxy-3-hydroperoxybenzoic acid
CID 173352180
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-methylbenzoic acid;hydrochloride?
The IUPAC name of 3-acetyloxy-2-methylbenzoic acid;hydrochloride (CID 172770028) is 3-acetyloxy-2-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 3-acetyloxy-2-methylbenzoic acid;hydrochloride?
The canonical SMILES for 3-acetyloxy-2-methylbenzoic acid;hydrochloride is CC(=O)Oc1cccc(C(=O)O)c1C.Cl.
What is the InChIKey of 3-acetyloxy-2-methylbenzoic acid;hydrochloride?
The InChIKey is MVGGDKODWCKANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.ClH/c1-6-8(10(12)13)4-3-5-9(6)14-7(2)11;/h3-5H,1-2H3,(H,12,13);1H.
What are the key properties of 3-acetyloxy-2-methylbenzoic acid;hydrochloride?
3-acetyloxy-2-methylbenzoic acid;hydrochloride has a molecular weight of 230.65 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 172770028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).