cyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C17H22O4 — CID 52540229

IUPACcyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC2CCCCC2)cc(OC)c1
InChIInChI=1S/C17H22O4/c1-19-15-10-13(11-16(12-15)20-2)8-9-17(18)21-14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3/b9-8+
InChIKeyJWWSYKPCYDBLFG-CMDGGOBGSA-N
MW290.36 g/mol
LogP3.59
Rot. Bonds5

About cyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

cyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 52540229) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is cyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namecyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID52540229
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namecyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC2CCCCC2)cc(OC)c1
InChIInChI=1S/C17H22O4/c1-19-15-10-13(11-16(12-15)20-2)8-9-17(18)21-14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3/b9-8+
InChIKeyJWWSYKPCYDBLFG-CMDGGOBGSA-N
XLogP3.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664742
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665694
(E)-N-(cyclohexylmethyl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 55564274
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxycyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 89402377
cyclohexyl (E)-3-(4-cyanophenyl)prop-2-enoate
CID 24554790
1-(4-cyclohexylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 69022770
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
cyclohexyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 75981739
(2-methoxyphenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 26688230
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664788
4-O-cyclopentyl 1-O-methyl (Z)-but-2-enedioate
CID 66902675

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of cyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 52540229) is cyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for cyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for cyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OC2CCCCC2)cc(OC)c1.
What is the InChIKey of cyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is JWWSYKPCYDBLFG-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H22O4/c1-19-15-10-13(11-16(12-15)20-2)8-9-17(18)21-14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3/b9-8+.
What are the key properties of cyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
cyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 290.36 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 52540229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).