benzoyl benzoate;2-methylprop-2-enoic acid

C18H16O5 — CID 87155251

IUPACbenzoyl benzoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.O=C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O3.C4H6O2/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-3(2)4(5)6/h1-10H;1H2,2H3,(H,5,6)
InChIKeyTYRCVGIDBBGLFJ-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.33
Rot. Bonds3

About benzoyl benzoate;2-methylprop-2-enoic acid

benzoyl benzoate;2-methylprop-2-enoic acid (PubChem CID 87155251) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is benzoyl benzoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namebenzoyl benzoate;2-methylprop-2-enoic acid
PubChem CID87155251
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Namebenzoyl benzoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.O=C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O3.C4H6O2/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-3(2)4(5)6/h1-10H;1H2,2H3,(H,5,6)
InChIKeyTYRCVGIDBBGLFJ-UHFFFAOYSA-N
XLogP3.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-oxobut-1-en-2-yl benzoate
CID 12671077
CID 162308474
CID 162308474
benzoyl benzoate;methylperoxymethane
CID 88758305
bis(diphenylmethanone);2-methylprop-2-enoic acid
CID 175044660
benzoyl benzoate;2-ethoxyprop-2-enoic acid
CID 175592406
[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl] benzoate
CID 129203504
iron;2-oxopropanoyl benzoate
CID 174449626
biphenylene;2-methylprop-2-enoic acid
CID 174864090
dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
CID 175103559
benzoyl benzoate;benzoyl chloride
CID 157050310
(2-hydroxy-4-oxopent-2-en-3-yl) benzoate
CID 70385266
2-methyl-1-phenylpropan-1-one;2-methylprop-2-enoic acid
CID 175602127

Frequently Asked Questions

What is the IUPAC name of benzoyl benzoate;2-methylprop-2-enoic acid?
The IUPAC name of benzoyl benzoate;2-methylprop-2-enoic acid (CID 87155251) is benzoyl benzoate;2-methylprop-2-enoic acid.
What is the SMILES notation for benzoyl benzoate;2-methylprop-2-enoic acid?
The canonical SMILES for benzoyl benzoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.O=C(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzoyl benzoate;2-methylprop-2-enoic acid?
The InChIKey is TYRCVGIDBBGLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3.C4H6O2/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-3(2)4(5)6/h1-10H;1H2,2H3,(H,5,6).
What are the key properties of benzoyl benzoate;2-methylprop-2-enoic acid?
benzoyl benzoate;2-methylprop-2-enoic acid has a molecular weight of 312.32 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 87155251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).