benzoyl benzoate;2-ethoxyprop-2-enoic acid

C19H18O6 — CID 175592406

IUPACbenzoyl benzoate;2-ethoxyprop-2-enoic acid
SMILESC=C(OCC)C(=O)O.O=C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O3.C5H8O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-3-8-4(2)5(6)7/h1-10H;2-3H2,1H3,(H,6,7)
InChIKeyYPXFDSJVHXNCLL-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.31
Rot. Bonds5

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

benzoyl benzoate;2-ethoxyprop-2-enoic acid (PubChem CID 175592406) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is benzoyl benzoate;2-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Namebenzoyl benzoate;2-ethoxyprop-2-enoic acid
PubChem CID175592406
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Namebenzoyl benzoate;2-ethoxyprop-2-enoic acid
SMILESC=C(OCC)C(=O)O.O=C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O3.C5H8O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-3-8-4(2)5(6)7/h1-10H;2-3H2,1H3,(H,6,7)
InChIKeyYPXFDSJVHXNCLL-UHFFFAOYSA-N
XLogP3.31
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzoyl benzoate;2-methylprop-2-enoic acid
CID 87155251
CID 158970570
CID 158970570
5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate
CID 118895947
(1-ethoxyethenylamino) benzoate
CID 123459166
benzoyl benzoate;N,N-dimethylethanamine
CID 174532013
3-oxobut-1-en-2-yl benzoate
CID 12671077
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl 1-phenylethenyl carbonate
CID 10081285
pent-1-en-2-yl benzoate
CID 13444592
benzoyl benzoate;methylperoxymethane
CID 88758305
ethyl benzoate;sulfuryl dichloride
CID 159512060

Frequently Asked Questions

What is the IUPAC name of benzoyl benzoate;2-ethoxyprop-2-enoic acid?
The IUPAC name of benzoyl benzoate;2-ethoxyprop-2-enoic acid (CID 175592406) is benzoyl benzoate;2-ethoxyprop-2-enoic acid.
What is the SMILES notation for benzoyl benzoate;2-ethoxyprop-2-enoic acid?
The canonical SMILES for benzoyl benzoate;2-ethoxyprop-2-enoic acid is C=C(OCC)C(=O)O.O=C(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of benzoyl benzoate;2-ethoxyprop-2-enoic acid?
The InChIKey is YPXFDSJVHXNCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3.C5H8O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12;1-3-8-4(2)5(6)7/h1-10H;2-3H2,1H3,(H,6,7).
What are the key properties of benzoyl benzoate;2-ethoxyprop-2-enoic acid?
benzoyl benzoate;2-ethoxyprop-2-enoic acid has a molecular weight of 342.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl benzoate;2-ethoxyprop-2-enoic acid is sourced from PubChem (CID 175592406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).