methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate

C15H16O5 — CID 10612481

IUPACmethoxycarbonyl 2-benzoyl-2-methylpent-4-enoate
SMILESC=CCC(C)(C(=O)OC(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C15H16O5/c1-4-10-15(2,13(17)20-14(18)19-3)12(16)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3
InChIKeyYZCGCRJHLCGIIH-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.76
Rot. Bonds5

About methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate

methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate (PubChem CID 10612481) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate.

Molecular Properties

Compound Namemethoxycarbonyl 2-benzoyl-2-methylpent-4-enoate
PubChem CID10612481
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Namemethoxycarbonyl 2-benzoyl-2-methylpent-4-enoate
SMILESC=CCC(C)(C(=O)OC(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C15H16O5/c1-4-10-15(2,13(17)20-14(18)19-3)12(16)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3
InChIKeyYZCGCRJHLCGIIH-UHFFFAOYSA-N
XLogP2.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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

methoxycarbonyl 2-benzoyl-2-methylhex-5-enoate
CID 10684902
1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate
CID 171750511
(2R)-2-bromo-2-fluoro-1-phenylpent-4-en-1-one
CID 125485411
[(Z)-4,4-dimethyl-1-oxo-1-phenylpent-2-en-2-yl] methyl carbonate
CID 139093323
methoxycarbonyl 2-phenacylpent-4-enoate
CID 10731156
2,2-dimethyl-1-phenylbut-3-en-1-one
CID 569795
methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832
bis(prop-2-enyl) 2,3-dibenzoyl-2,3-dihydroxybutanedioate
CID 139918601
fluoro 2-benzoyl-2-methylbutanoate
CID 174667717
methoxycarbonyl 2-methyl-3-oxo-3-phenylpropanoate
CID 174535402
methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate
CID 57437539
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026

Frequently Asked Questions

What is the IUPAC name of methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate?
The IUPAC name of methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate (CID 10612481) is methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate.
What is the SMILES notation for methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate?
The canonical SMILES for methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate is C=CCC(C)(C(=O)OC(=O)OC)C(=O)c1ccccc1.
What is the InChIKey of methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate?
The InChIKey is YZCGCRJHLCGIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-4-10-15(2,13(17)20-14(18)19-3)12(16)11-8-6-5-7-9-11/h4-9H,1,10H2,2-3H3.
What are the key properties of methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate?
methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate has a molecular weight of 276.29 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl 2-benzoyl-2-methylpent-4-enoate is sourced from PubChem (CID 10612481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).