methoxycarbonyl 2-phenacylpent-4-enoate

C15H16O5 — CID 10731156

IUPACmethoxycarbonyl 2-phenacylpent-4-enoate
SMILESC=CCC(CC(=O)c1ccccc1)C(=O)OC(=O)OC
InChIInChI=1S/C15H16O5/c1-3-7-12(14(17)20-15(18)19-2)10-13(16)11-8-5-4-6-9-11/h3-6,8-9,12H,1,7,10H2,2H3
InChIKeyBZBHZVUVSFGGHA-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.76
Rot. Bonds6

About methoxycarbonyl 2-phenacylpent-4-enoate

methoxycarbonyl 2-phenacylpent-4-enoate (PubChem CID 10731156) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is methoxycarbonyl 2-phenacylpent-4-enoate.

Molecular Properties

Compound Namemethoxycarbonyl 2-phenacylpent-4-enoate
PubChem CID10731156
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Namemethoxycarbonyl 2-phenacylpent-4-enoate
SMILESC=CCC(CC(=O)c1ccccc1)C(=O)OC(=O)OC
InChIInChI=1S/C15H16O5/c1-3-7-12(14(17)20-15(18)19-2)10-13(16)11-8-5-4-6-9-11/h3-6,8-9,12H,1,7,10H2,2H3
InChIKeyBZBHZVUVSFGGHA-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S,7R)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate
CID 159306023
dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate
CID 159958228
methyl 2-[2-(2,6-dichlorophenyl)-2-oxoethyl]pent-4-enoate
CID 162067314
(3S)-1,3-diphenylhex-5-en-1-one
CID 11288162
trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate
CID 122393835
methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate
CID 174431465
N-(1-methoxybut-3-enyl)benzamide
CID 3700027
methyl 2-(1-phenylethylideneamino)pent-4-enoate
CID 10082620
methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate
CID 174535402
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate
CID 10612481
2-methoxycarbonyloxybut-3-enyl benzoate
CID 102200830

Frequently Asked Questions

What is the IUPAC name of methoxycarbonyl 2-phenacylpent-4-enoate?
The IUPAC name of methoxycarbonyl 2-phenacylpent-4-enoate (CID 10731156) is methoxycarbonyl 2-phenacylpent-4-enoate.
What is the SMILES notation for methoxycarbonyl 2-phenacylpent-4-enoate?
The canonical SMILES for methoxycarbonyl 2-phenacylpent-4-enoate is C=CCC(CC(=O)c1ccccc1)C(=O)OC(=O)OC.
What is the InChIKey of methoxycarbonyl 2-phenacylpent-4-enoate?
The InChIKey is BZBHZVUVSFGGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-3-7-12(14(17)20-15(18)19-2)10-13(16)11-8-5-4-6-9-11/h3-6,8-9,12H,1,7,10H2,2H3.
What are the key properties of methoxycarbonyl 2-phenacylpent-4-enoate?
methoxycarbonyl 2-phenacylpent-4-enoate has a molecular weight of 276.29 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl 2-phenacylpent-4-enoate is sourced from PubChem (CID 10731156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).