2,3-dimethoxy-5-(2-oxopropyl)cyclohexa-2,4-dien-1-one

C11H14O4 — CID 162824536

IUPAC2,3-dimethoxy-5-(2-oxopropyl)cyclohexa-2,4-dien-1-one
SMILESCOC1=C(OC)C(=O)CC(CC(C)=O)=C1
InChIInChI=1S/C11H14O4/c1-7(12)4-8-5-9(13)11(15-3)10(6-8)14-2/h6H,4-5H2,1-3H3
InChIKeyFKFOMHMBWKFKBR-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.37
Rot. Bonds4

About 2,3-dimethoxy-5-(2-oxopropyl)cyclohexa-2,4-dien-1-one

2,3-dimethoxy-5-(2-oxopropyl)cyclohexa-2,4-dien-1-one (PubChem CID 162824536) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2,3-dimethoxy-5-(2-oxopropyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,3-dimethoxy-5-(2-oxopropyl)cyclohexa-2,4-dien-1-one
PubChem CID162824536
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name2,3-dimethoxy-5-(2-oxopropyl)cyclohexa-2,4-dien-1-one
SMILESCOC1=C(OC)C(=O)CC(CC(C)=O)=C1
InChIInChI=1S/C11H14O4/c1-7(12)4-8-5-9(13)11(15-3)10(6-8)14-2/h6H,4-5H2,1-3H3
InChIKeyFKFOMHMBWKFKBR-UHFFFAOYSA-N
XLogP1.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-Ethoxyvinyl)-2-cyclohexen-1-one
CID 11041079
2,5,6,7-Tetrahydrochromen-8-one
CID 150035896
3-Methyl-2-[(prop-2-en-1-yl)oxy]cyclohex-2-en-1-one
CID 12628090
3-Methyl-2-[(3-methylbut-2-en-1-yl)oxy]cyclohex-2-en-1-one
CID 13156827
6-Methyl-4,5-dihydro-1-benzofuran-3-one
CID 101600414

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-(2-oxopropyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2,3-dimethoxy-5-(2-oxopropyl)cyclohexa-2,4-dien-1-one (CID 162824536) is 2,3-dimethoxy-5-(2-oxopropyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,3-dimethoxy-5-(2-oxopropyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,3-dimethoxy-5-(2-oxopropyl)cyclohexa-2,4-dien-1-one is COC1=C(OC)C(=O)CC(CC(C)=O)=C1.
What is the InChIKey of 2,3-dimethoxy-5-(2-oxopropyl)cyclohexa-2,4-dien-1-one?
The InChIKey is FKFOMHMBWKFKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-7(12)4-8-5-9(13)11(15-3)10(6-8)14-2/h6H,4-5H2,1-3H3.
What are the key properties of 2,3-dimethoxy-5-(2-oxopropyl)cyclohexa-2,4-dien-1-one?
2,3-dimethoxy-5-(2-oxopropyl)cyclohexa-2,4-dien-1-one has a molecular weight of 210.23 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-(2-oxopropyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 162824536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).