ethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate

C28H32O3 — CID 102394822

IUPACethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate
SMILESCCCCC1=C(C)C(=O)[C@](C)(C(=O)OCC)/C(=C\c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C28H32O3/c1-5-7-18-23-20(3)26(29)28(4,27(30)31-6-2)24(19-21-14-10-8-11-15-21)25(23)22-16-12-9-13-17-22/h8-17,19,25H,5-7,18H2,1-4H3/b24-19-/t25-,28+/m0/s1
InChIKeyYWLKWIAZKSCRNG-CCISDCSOSA-N
MW416.56 g/mol
LogP6.51
Rot. Bonds7

About ethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate

ethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 102394822) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is ethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate
PubChem CID102394822
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Nameethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate
SMILESCCCCC1=C(C)C(=O)[C@](C)(C(=O)OCC)/C(=C\c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C28H32O3/c1-5-7-18-23-20(3)26(29)28(4,27(30)31-6-2)24(19-21-14-10-8-11-15-21)25(23)22-16-12-9-13-17-22/h8-17,19,25H,5-7,18H2,1-4H3/b24-19-/t25-,28+/m0/s1
InChIKeyYWLKWIAZKSCRNG-CCISDCSOSA-N
XLogP6.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

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CID 246929
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CID 226748
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CID 319779
Ethyl 2-(3-benzoylphenyl)propanoate
CID 9878873
Ethyl beta-oxo-alpha-phenylbenzenebutanoate
CID 95325
Q186 4-(Bis(ethoxycarbonyl)methyl)-1,2-naphthoquinone
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Ethyl 2-benzoyloctadecanoate
CID 274320
Ethyl 3-oxo-4-phenyl-2-(propan-2-yl)butanoate
CID 10490780
Ethyl 2,2-dibenzyl-3-oxobutanoate
CID 521112
ethyl 6-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]cyclohex-3-ene-1-carboxylate
CID 5345688

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate (CID 102394822) is ethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate is CCCCC1=C(C)C(=O)[C@](C)(C(=O)OCC)/C(=C\c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is YWLKWIAZKSCRNG-CCISDCSOSA-N. The full InChI is InChI=1S/C28H32O3/c1-5-7-18-23-20(3)26(29)28(4,27(30)31-6-2)24(19-21-14-10-8-11-15-21)25(23)22-16-12-9-13-17-22/h8-17,19,25H,5-7,18H2,1-4H3/b24-19-/t25-,28+/m0/s1.
What are the key properties of ethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate?
ethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 416.56 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,6Z)-6-benzylidene-4-butyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102394822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).