methyl 3-acetyloxybenzoate

C10H10O4 — CID 577969

IUPACmethyl 3-acetyloxybenzoate
SMILESCOC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C10H10O4/c1-7(11)14-9-5-3-4-8(6-9)10(12)13-2/h3-6H,1-2H3
InChIKeyQVHJKRQXHIMCTL-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.40
Rot. Bonds2

About methyl 3-acetyloxybenzoate

methyl 3-acetyloxybenzoate (PubChem CID 577969) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is methyl 3-acetyloxybenzoate.

Molecular Properties

Compound Namemethyl 3-acetyloxybenzoate
PubChem CID577969
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Namemethyl 3-acetyloxybenzoate
SMILESCOC(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C10H10O4/c1-7(11)14-9-5-3-4-8(6-9)10(12)13-2/h3-6H,1-2H3
InChIKeyQVHJKRQXHIMCTL-UHFFFAOYSA-N
XLogP1.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-acetyloxyphenyl)iodanuidylbenzoate
CID 58887058
methyl 3-carbamoyloxybenzoate
CID 795113
hydrazinyl 3-acetyloxybenzoate
CID 70292592
methyl 3,5-diacetyloxybenzoate
CID 7474700
CID 59716384
CID 59716384
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
CID 159558349
CID 159558349
CID 70265363
CID 70265363
(2-acetamidophenyl)-hydroperoxyarsinic acid;methyl 3-acetyloxybenzoate
CID 174434185
methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
(3-carbamothioylphenyl) acetate
CID 97046721

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxybenzoate?
The IUPAC name of methyl 3-acetyloxybenzoate (CID 577969) is methyl 3-acetyloxybenzoate.
What is the SMILES notation for methyl 3-acetyloxybenzoate?
The canonical SMILES for methyl 3-acetyloxybenzoate is COC(=O)c1cccc(OC(C)=O)c1.
What is the InChIKey of methyl 3-acetyloxybenzoate?
The InChIKey is QVHJKRQXHIMCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-7(11)14-9-5-3-4-8(6-9)10(12)13-2/h3-6H,1-2H3.
What are the key properties of methyl 3-acetyloxybenzoate?
methyl 3-acetyloxybenzoate has a molecular weight of 194.19 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxybenzoate is sourced from PubChem (CID 577969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).