5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate

C13H13O3- — CID 134109694

IUPAC5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate
SMILESCOc1ccccc1C1CC(=O)C=C([O-])C1
InChIInChI=1S/C13H14O3/c1-16-13-5-3-2-4-12(13)9-6-10(14)8-11(15)7-9/h2-5,8-9,14H,6-7H2,1H3/p-1
InChIKeyPYTIHQCWZHWMAN-UHFFFAOYSA-M
MW217.24 g/mol
LogP1.39
Rot. Bonds2

About 5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate

5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate (PubChem CID 134109694) has the molecular formula C13H13O3- and a molecular weight of 217.24 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate
PubChem CID134109694
Molecular FormulaC13H13O3-
Molecular Weight217.24 g/mol
Exact Mass217.09
IUPAC Name5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate
SMILESCOc1ccccc1C1CC(=O)C=C([O-])C1
InChIInChI=1S/C13H14O3/c1-16-13-5-3-2-4-12(13)9-6-10(14)8-11(15)7-9/h2-5,8-9,14H,6-7H2,1H3/p-1
InChIKeyPYTIHQCWZHWMAN-UHFFFAOYSA-M
XLogP1.39
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate
CID 171489343
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(4R)-4-(2-methoxyphenyl)pyrrolidin-2-one
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(4R)-4-(2-methoxyphenyl)oxan-2-one
CID 102162609
(5R)-2-bromo-5-(2-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 97033841
4-(2-methoxyphenyl)oxane
CID 121009799
4-(2-methoxyphenyl)piperidine
CID 544738
3-methyl-5-(2,3,4-trimethoxyphenyl)cyclohex-2-en-1-one
CID 165355625
3-(2-methoxyphenyl)cyclopentan-1-ol
CID 64516267
1-hydroxy-4-(2-methoxyphenyl)piperidine
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3-(2-methoxyphenyl)pyrrolidin-1-ide
CID 143249509

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate?
The IUPAC name of 5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate (CID 134109694) is 5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate.
What is the SMILES notation for 5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate?
The canonical SMILES for 5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate is COc1ccccc1C1CC(=O)C=C([O-])C1.
What is the InChIKey of 5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate?
The InChIKey is PYTIHQCWZHWMAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14O3/c1-16-13-5-3-2-4-12(13)9-6-10(14)8-11(15)7-9/h2-5,8-9,14H,6-7H2,1H3/p-1.
What are the key properties of 5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate?
5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate has a molecular weight of 217.24 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-3-oxocyclohexen-1-olate is sourced from PubChem (CID 134109694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).