[(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C17H20O5 — CID 8664742

IUPAC[(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H]2CCCCC2=O)cc(OC)c1
InChIInChI=1S/C17H20O5/c1-20-13-9-12(10-14(11-13)21-2)7-8-17(19)22-16-6-4-3-5-15(16)18/h7-11,16H,3-6H2,1-2H3/b8-7+/t16-/m1/s1
InChIKeyRWJDHBHHHGDEQB-KXPUMZMLSA-N
MW304.34 g/mol
LogP2.77
Rot. Bonds5

About [(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

[(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8664742) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8664742
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name[(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H]2CCCCC2=O)cc(OC)c1
InChIInChI=1S/C17H20O5/c1-20-13-9-12(10-14(11-13)21-2)7-8-17(19)22-16-6-4-3-5-15(16)18/h7-11,16H,3-6H2,1-2H3/b8-7+/t16-/m1/s1
InChIKeyRWJDHBHHHGDEQB-KXPUMZMLSA-N
XLogP2.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2406109
[(1R)-2-oxocyclohexyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766350
(2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 4215502
cyclohexyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 52540229
[(1R)-2-oxocyclohexyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804818
(2-oxocyclohexyl) 3-(5-methylfuran-2-yl)prop-2-enoate
CID 5043248
[(1S)-2-oxocyclohexyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9110557
[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
CID 40842759
(2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 11947645
(2-oxocyclohexyl) 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 5122490
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665694
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8664742) is [(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H]2CCCCC2=O)cc(OC)c1.
What is the InChIKey of [(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is RWJDHBHHHGDEQB-KXPUMZMLSA-N. The full InChI is InChI=1S/C17H20O5/c1-20-13-9-12(10-14(11-13)21-2)7-8-17(19)22-16-6-4-3-5-15(16)18/h7-11,16H,3-6H2,1-2H3/b8-7+/t16-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
[(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 304.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8664742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).