2-acetyloxybenzoic acid;ethene

C11H12O4 — CID 67877309

IUPAC2-acetyloxybenzoic acid;ethene
SMILESC=C.CC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C9H8O4.C2H4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-2/h2-5H,1H3,(H,11,12);1-2H2
InChIKeyWOFABLLRMZVRCB-UHFFFAOYSA-N
MW208.21 g/mol
LogP2.11
Rot. Bonds2

About 2-acetyloxybenzoic acid;ethene

2-acetyloxybenzoic acid;ethene (PubChem CID 67877309) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;ethene.

Molecular Properties

Compound Name2-acetyloxybenzoic acid;ethene
PubChem CID67877309
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2-acetyloxybenzoic acid;ethene
SMILESC=C.CC(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C9H8O4.C2H4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-2/h2-5H,1H3,(H,11,12);1-2H2
InChIKeyWOFABLLRMZVRCB-UHFFFAOYSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306
CID 67770189
CID 67770189
CID 67784645
CID 67784645
dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate
CID 21285853
[2-(1-phenylethenyl)phenyl] acetate
CID 162348205
(2-carbamoylphenyl) acetate;2-hydroxybenzoic acid
CID 6453966
2-acetyloxybenzoic acid;1-phenylbutan-2-one
CID 174706328
2-(2-carboxyphenoxy)benzoic acid;ethene
CID 67642848
3-acetyloxy-2-methylbenzoic acid
CID 3798557

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;ethene?
The IUPAC name of 2-acetyloxybenzoic acid;ethene (CID 67877309) is 2-acetyloxybenzoic acid;ethene.
What is the SMILES notation for 2-acetyloxybenzoic acid;ethene?
The canonical SMILES for 2-acetyloxybenzoic acid;ethene is C=C.CC(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-acetyloxybenzoic acid;ethene?
The InChIKey is WOFABLLRMZVRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C2H4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-2/h2-5H,1H3,(H,11,12);1-2H2.
What are the key properties of 2-acetyloxybenzoic acid;ethene?
2-acetyloxybenzoic acid;ethene has a molecular weight of 208.21 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;ethene is sourced from PubChem (CID 67877309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).