benzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate

C20H20O3 — CID 102073320

IUPACbenzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate
SMILESCC(C)(/C=C/C(=O)OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H20O3/c1-20(2,19(22)17-11-7-4-8-12-17)14-13-18(21)23-15-16-9-5-3-6-10-16/h3-14H,15H2,1-2H3/b14-13+
InChIKeyLEIXOOQCNWPQEN-BUHFOSPRSA-N
MW308.38 g/mol
LogP4.20
Rot. Bonds6

About benzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate

benzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate (PubChem CID 102073320) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is benzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate
PubChem CID102073320
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Namebenzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate
SMILESCC(C)(/C=C/C(=O)OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H20O3/c1-20(2,19(22)17-11-7-4-8-12-17)14-13-18(21)23-15-16-9-5-3-6-10-16/h3-14H,15H2,1-2H3/b14-13+
InChIKeyLEIXOOQCNWPQEN-BUHFOSPRSA-N
XLogP4.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (E)-but-2-enoate
CID 5356259
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 67918730
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl hex-2-enoate
CID 3828590
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate?
The IUPAC name of benzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate (CID 102073320) is benzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate.
What is the SMILES notation for benzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate?
The canonical SMILES for benzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate is CC(C)(/C=C/C(=O)OCc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of benzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate?
The InChIKey is LEIXOOQCNWPQEN-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H20O3/c1-20(2,19(22)17-11-7-4-8-12-17)14-13-18(21)23-15-16-9-5-3-6-10-16/h3-14H,15H2,1-2H3/b14-13+.
What are the key properties of benzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate?
benzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate has a molecular weight of 308.38 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-4,4-dimethyl-5-oxo-5-phenylpent-2-enoate is sourced from PubChem (CID 102073320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).