2-acetyloxybenzoic acid;1-phenylbutan-2-one

C19H20O5 — CID 174706328

IUPAC2-acetyloxybenzoic acid;1-phenylbutan-2-one
SMILESCC(=O)Oc1ccccc1C(=O)O.CCC(=O)Cc1ccccc1
InChIInChI=1S/C10H12O.C9H8O4/c1-2-10(11)8-9-6-4-3-5-7-9;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h3-7H,2,8H2,1H3;2-5H,1H3,(H,11,12)
InChIKeySLMXJISJZMHLGF-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.52
Rot. Bonds5

About 2-acetyloxybenzoic acid;1-phenylbutan-2-one

2-acetyloxybenzoic acid;1-phenylbutan-2-one (PubChem CID 174706328) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;1-phenylbutan-2-one.

Molecular Properties

Compound Name2-acetyloxybenzoic acid;1-phenylbutan-2-one
PubChem CID174706328
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name2-acetyloxybenzoic acid;1-phenylbutan-2-one
SMILESCC(=O)Oc1ccccc1C(=O)O.CCC(=O)Cc1ccccc1
InChIInChI=1S/C10H12O.C9H8O4/c1-2-10(11)8-9-6-4-3-5-7-9;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h3-7H,2,8H2,1H3;2-5H,1H3,(H,11,12)
InChIKeySLMXJISJZMHLGF-UHFFFAOYSA-N
XLogP3.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 67770189
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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;1-phenylbutan-2-one?
The IUPAC name of 2-acetyloxybenzoic acid;1-phenylbutan-2-one (CID 174706328) is 2-acetyloxybenzoic acid;1-phenylbutan-2-one.
What is the SMILES notation for 2-acetyloxybenzoic acid;1-phenylbutan-2-one?
The canonical SMILES for 2-acetyloxybenzoic acid;1-phenylbutan-2-one is CC(=O)Oc1ccccc1C(=O)O.CCC(=O)Cc1ccccc1.
What is the InChIKey of 2-acetyloxybenzoic acid;1-phenylbutan-2-one?
The InChIKey is SLMXJISJZMHLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C9H8O4/c1-2-10(11)8-9-6-4-3-5-7-9;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h3-7H,2,8H2,1H3;2-5H,1H3,(H,11,12).
What are the key properties of 2-acetyloxybenzoic acid;1-phenylbutan-2-one?
2-acetyloxybenzoic acid;1-phenylbutan-2-one has a molecular weight of 328.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;1-phenylbutan-2-one is sourced from PubChem (CID 174706328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).