[(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C17H20O5 — CID 2406109

IUPAC[(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@H]2CCCCC2=O)cc1OC
InChIInChI=1S/C17H20O5/c1-20-15-9-7-12(11-16(15)21-2)8-10-17(19)22-14-6-4-3-5-13(14)18/h7-11,14H,3-6H2,1-2H3/b10-8+/t14-/m0/s1
InChIKeyDSGKSJVZUNNPEQ-PLWJUESGSA-N
MW304.34 g/mol
LogP2.77
Rot. Bonds5

About [(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 2406109) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID2406109
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name[(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@H]2CCCCC2=O)cc1OC
InChIInChI=1S/C17H20O5/c1-20-15-9-7-12(11-16(15)21-2)8-10-17(19)22-14-6-4-3-5-13(14)18/h7-11,14H,3-6H2,1-2H3/b10-8+/t14-/m0/s1
InChIKeyDSGKSJVZUNNPEQ-PLWJUESGSA-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

[(1R)-2-oxocyclohexyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766350
[(1R)-2-oxocyclohexyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664742
(2-oxocyclohexyl) 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 4215502
[(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
(2-oxocyclohexyl) 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 5122490
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 6981079
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
[(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate
CID 2435593
[(2S,4S,9aS)-4-(3,4-dimethoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 162877119

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 2406109) is [(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@H]2CCCCC2=O)cc1OC.
What is the InChIKey of [(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is DSGKSJVZUNNPEQ-PLWJUESGSA-N. The full InChI is InChI=1S/C17H20O5/c1-20-15-9-7-12(11-16(15)21-2)8-10-17(19)22-14-6-4-3-5-13(14)18/h7-11,14H,3-6H2,1-2H3/b10-8+/t14-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[(1S)-2-oxocyclohexyl] (E)-3-(3,4-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 [(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2406109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).