methyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C17H20O3 — CID 23158586

IUPACmethyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(/C=C(\C=O)Cc2ccccc2)C1(C)C
InChIInChI=1S/C17H20O3/c1-17(2)14(15(17)16(19)20-3)10-13(11-18)9-12-7-5-4-6-8-12/h4-8,10-11,14-15H,9H2,1-3H3/b13-10-
InChIKeyAHGKGNAFORJAOT-RAXLEYEMSA-N
MW272.34 g/mol
LogP2.80
Rot. Bonds5

About methyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

methyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 23158586) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID23158586
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namemethyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(/C=C(\C=O)Cc2ccccc2)C1(C)C
InChIInChI=1S/C17H20O3/c1-17(2)14(15(17)16(19)20-3)10-13(11-18)9-12-7-5-4-6-8-12/h4-8,10-11,14-15H,9H2,1-3H3/b13-10-
InChIKeyAHGKGNAFORJAOT-RAXLEYEMSA-N
XLogP2.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate
CID 23158606
methyl 2,2-dimethyl-3-[(E)-2-phenylethenyl]cyclopropane-1-carboxylate
CID 18624831
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
(E)-2-benzyl-3-iodoprop-2-enal
CID 166527118
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
[(1R,3R)-3-benzyl-2,3-dihydro-1H-inden-1-yl] (1R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88694506
cis-methyl (1R,3S)-3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10932662
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
(Z)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)prop-2-enoic acid
CID 139635749
cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate;cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;(E)-3-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid;molecular oxygen;selenium dioxide
CID 161487616

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 23158586) is methyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)C1C(/C=C(\C=O)Cc2ccccc2)C1(C)C.
What is the InChIKey of methyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is AHGKGNAFORJAOT-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H20O3/c1-17(2)14(15(17)16(19)20-3)10-13(11-18)9-12-7-5-4-6-8-12/h4-8,10-11,14-15H,9H2,1-3H3/b13-10-.
What are the key properties of methyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
methyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-2-benzyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 23158586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).