methyl (5E)-3-acetyl-5-benzylidene-4-methylcyclohex-3-ene-1-carboxylate

C18H20O3 — CID 101451098

IUPACmethyl (5E)-3-acetyl-5-benzylidene-4-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC(C(C)=O)=C(C)/C(=C/c2ccccc2)C1
InChIInChI=1S/C18H20O3/c1-12-15(9-14-7-5-4-6-8-14)10-16(18(20)21-3)11-17(12)13(2)19/h4-9,16H,10-11H2,1-3H3/b15-9+
InChIKeyLTTBZAAWTSDFQZ-OQLLNIDSSA-N
MW284.36 g/mol
LogP3.56
Rot. Bonds3

About methyl (5E)-3-acetyl-5-benzylidene-4-methylcyclohex-3-ene-1-carboxylate

methyl (5E)-3-acetyl-5-benzylidene-4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 101451098) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl (5E)-3-acetyl-5-benzylidene-4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-3-acetyl-5-benzylidene-4-methylcyclohex-3-ene-1-carboxylate
PubChem CID101451098
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Namemethyl (5E)-3-acetyl-5-benzylidene-4-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC(C(C)=O)=C(C)/C(=C/c2ccccc2)C1
InChIInChI=1S/C18H20O3/c1-12-15(9-14-7-5-4-6-8-14)10-16(18(20)21-3)11-17(12)13(2)19/h4-9,16H,10-11H2,1-3H3/b15-9+
InChIKeyLTTBZAAWTSDFQZ-OQLLNIDSSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2-methyl-3-phenylprop-2-enoyl)piperidine-4-carboxylate
CID 889257
methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate
CID 101066852
1-O,2-O-dibenzyl 3-O-methyl (5E)-5-benzylidenepyrazolidine-1,2,3-tricarboxylate
CID 71527174
1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone
CID 71770734
methyl 3-methylcyclopent-3-ene-1-carboxylate
CID 12732838
ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate
CID 52882982
(3E)-3-benzylidene-5-(2-methylprop-1-enyl)oxolan-2-one
CID 139255404
1-acetyl-3,5-dibenzylidenepiperidin-4-one;N-methylmethanamine
CID 67567619
1-[(3Z)-3-benzylidene-2-hydroxy-5-methyl-5-nitrocyclohexen-1-yl]ethanone
CID 134880112
2-methoxy-3-phenylprop-2-enoic acid
CID 7021154
(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029
(4E)-4-benzylidene-3-hydroxy-2-methylcyclohex-2-en-1-one
CID 101236564

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-3-acetyl-5-benzylidene-4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (5E)-3-acetyl-5-benzylidene-4-methylcyclohex-3-ene-1-carboxylate (CID 101451098) is methyl (5E)-3-acetyl-5-benzylidene-4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (5E)-3-acetyl-5-benzylidene-4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (5E)-3-acetyl-5-benzylidene-4-methylcyclohex-3-ene-1-carboxylate is COC(=O)C1CC(C(C)=O)=C(C)/C(=C/c2ccccc2)C1.
What is the InChIKey of methyl (5E)-3-acetyl-5-benzylidene-4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is LTTBZAAWTSDFQZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H20O3/c1-12-15(9-14-7-5-4-6-8-14)10-16(18(20)21-3)11-17(12)13(2)19/h4-9,16H,10-11H2,1-3H3/b15-9+.
What are the key properties of methyl (5E)-3-acetyl-5-benzylidene-4-methylcyclohex-3-ene-1-carboxylate?
methyl (5E)-3-acetyl-5-benzylidene-4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-3-acetyl-5-benzylidene-4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 101451098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).