5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate

C15H16O5 — CID 118895947

IUPAC5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate
SMILESC=C(CCC(=O)OC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C15H16O5/c1-3-19-14(17)11(2)9-10-13(16)20-15(18)12-7-5-4-6-8-12/h4-8H,2-3,9-10H2,1H3
InChIKeyGHIHQDYFWKSKRW-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.27
Rot. Bonds6

About 5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate

5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate (PubChem CID 118895947) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate.

Molecular Properties

Compound Name5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate
PubChem CID118895947
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate
SMILESC=C(CCC(=O)OC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C15H16O5/c1-3-19-14(17)11(2)9-10-13(16)20-15(18)12-7-5-4-6-8-12/h4-8H,2-3,9-10H2,1H3
InChIKeyGHIHQDYFWKSKRW-UHFFFAOYSA-N
XLogP2.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzoyl benzoate;2-ethoxyprop-2-enoic acid
CID 175592406
pent-1-en-2-yl benzoate
CID 13444592
dibenzoyl octanedioate
CID 175475842
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691
CID 158970570
CID 158970570
(1-bromo-4-ethoxycarbonylpent-4-en-2-yl) benzoate
CID 177492191
ethyl 2-[(4-benzoylphenyl)methyl]prop-2-enoate
CID 57466037
ethyl 2-oxo-2-phenylacetate
CID 15349
non-1-en-2-yl benzoate
CID 18421349
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
(1-ethoxyethenylamino) benzoate
CID 123459166

Frequently Asked Questions

What is the IUPAC name of 5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate?
The IUPAC name of 5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate (CID 118895947) is 5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate.
What is the SMILES notation for 5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate?
The canonical SMILES for 5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate is C=C(CCC(=O)OC(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of 5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate?
The InChIKey is GHIHQDYFWKSKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-3-19-14(17)11(2)9-10-13(16)20-15(18)12-7-5-4-6-8-12/h4-8H,2-3,9-10H2,1H3.
What are the key properties of 5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate?
5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate has a molecular weight of 276.29 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate is sourced from PubChem (CID 118895947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).