methyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate

C17H20O4 — CID 25228855

IUPACmethyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate
SMILESCOC(=O)CCC1=C(c2ccc(OC)cc2)CCCC1=O
InChIInChI=1S/C17H20O4/c1-20-13-8-6-12(7-9-13)14-4-3-5-16(18)15(14)10-11-17(19)21-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyMQGWGWFUJXOQGQ-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.15
Rot. Bonds5

About methyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate

methyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate (PubChem CID 25228855) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate
PubChem CID25228855
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namemethyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate
SMILESCOC(=O)CCC1=C(c2ccc(OC)cc2)CCCC1=O
InChIInChI=1S/C17H20O4/c1-20-13-8-6-12(7-9-13)14-4-3-5-16(18)15(14)10-11-17(19)21-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyMQGWGWFUJXOQGQ-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
CID 102393871
methyl 3-[6-oxo-2-(2-trimethylsilylethoxymethyl)cyclohexen-1-yl]propanoate
CID 73212218
1-methoxy-4-(2-phenylcyclopenten-1-yl)benzene
CID 13444266
1-methoxy-4-[2-(4-methoxyphenyl)cyclopropen-1-yl]benzene
CID 86037545
(2,5-dioxopyrrolidin-1-yl) 3-(4-methoxyphenyl)propanoate
CID 15690079
methyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate
CID 25228856
2-[(dimethylamino)methyl]-3-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 18753190
methyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate
CID 14411728
methyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate
CID 168798775
methyl 4-(2-bromo-5-methoxyphenyl)butanoate
CID 134844592
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 2-(N-amino-4-methoxyanilino)acetate
CID 54130144

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate?
The IUPAC name of methyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate (CID 25228855) is methyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate?
The canonical SMILES for methyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate is COC(=O)CCC1=C(c2ccc(OC)cc2)CCCC1=O.
What is the InChIKey of methyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate?
The InChIKey is MQGWGWFUJXOQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-20-13-8-6-12(7-9-13)14-4-3-5-16(18)15(14)10-11-17(19)21-2/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of methyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate?
methyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate has a molecular weight of 288.34 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]propanoate is sourced from PubChem (CID 25228855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).