methyl (E)-2-cyclohexyl-3-phenylbut-2-enoate

C17H22O2 — CID 11230667

IUPACmethyl (E)-2-cyclohexyl-3-phenylbut-2-enoate
SMILESCOC(=O)/C(=C(\C)c1ccccc1)C1CCCCC1
InChIInChI=1S/C17H22O2/c1-13(14-9-5-3-6-10-14)16(17(18)19-2)15-11-7-4-8-12-15/h3,5-6,9-10,15H,4,7-8,11-12H2,1-2H3/b16-13+
InChIKeyACHQGAUQDSXVJI-DTQAZKPQSA-N
MW258.36 g/mol
LogP4.21
Rot. Bonds3

About methyl (E)-2-cyclohexyl-3-phenylbut-2-enoate

methyl (E)-2-cyclohexyl-3-phenylbut-2-enoate (PubChem CID 11230667) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl (E)-2-cyclohexyl-3-phenylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyclohexyl-3-phenylbut-2-enoate
PubChem CID11230667
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Namemethyl (E)-2-cyclohexyl-3-phenylbut-2-enoate
SMILESCOC(=O)/C(=C(\C)c1ccccc1)C1CCCCC1
InChIInChI=1S/C17H22O2/c1-13(14-9-5-3-6-10-14)16(17(18)19-2)15-11-7-4-8-12-15/h3,5-6,9-10,15H,4,7-8,11-12H2,1-2H3/b16-13+
InChIKeyACHQGAUQDSXVJI-DTQAZKPQSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-cyclohexyl-3-hydroxy-2-methylprop-2-enoate
CID 174624623
methyl (Z)-3-phenyl-2-propan-2-ylbut-2-enoate
CID 138976651
cyclohexanecarboxylic acid;N-methylbenzamide
CID 70533648
cyclohexyl(phenyl)methanone;molecular hydrogen
CID 143135360
cyclohexanol;1-phenylethanone
CID 22467660
N-cyclohexylformamide;1-phenylethanone
CID 174611681
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
2-cyclohexyl-2,2-dimethoxy-1-phenylethanone
CID 139798779
N-phenacylcyclohexanecarboxamide
CID 54070217
benzoic acid;methoxymethylcyclohexane
CID 175415905
[4-(cyclohexanecarbonyloxy)phenyl]-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 164747326
N'-phenylcyclohexanecarbohydrazide
CID 544018

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyclohexyl-3-phenylbut-2-enoate?
The IUPAC name of methyl (E)-2-cyclohexyl-3-phenylbut-2-enoate (CID 11230667) is methyl (E)-2-cyclohexyl-3-phenylbut-2-enoate.
What is the SMILES notation for methyl (E)-2-cyclohexyl-3-phenylbut-2-enoate?
The canonical SMILES for methyl (E)-2-cyclohexyl-3-phenylbut-2-enoate is COC(=O)/C(=C(\C)c1ccccc1)C1CCCCC1.
What is the InChIKey of methyl (E)-2-cyclohexyl-3-phenylbut-2-enoate?
The InChIKey is ACHQGAUQDSXVJI-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H22O2/c1-13(14-9-5-3-6-10-14)16(17(18)19-2)15-11-7-4-8-12-15/h3,5-6,9-10,15H,4,7-8,11-12H2,1-2H3/b16-13+.
What are the key properties of methyl (E)-2-cyclohexyl-3-phenylbut-2-enoate?
methyl (E)-2-cyclohexyl-3-phenylbut-2-enoate has a molecular weight of 258.36 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyclohexyl-3-phenylbut-2-enoate is sourced from PubChem (CID 11230667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).