4-hydroxy-2,3-dimethoxy-6-methyl-5-prop-2-enylcyclohex-2-en-1-one

C12H18O4 — CID 118674627

IUPAC4-hydroxy-2,3-dimethoxy-6-methyl-5-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1C(C)C(=O)C(OC)=C(OC)C1O
InChIInChI=1S/C12H18O4/c1-5-6-8-7(2)9(13)11(15-3)12(16-4)10(8)14/h5,7-8,10,14H,1,6H2,2-4H3
InChIKeyYGEKPXAVAHXQEZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.26
Rot. Bonds4

About 4-hydroxy-2,3-dimethoxy-6-methyl-5-prop-2-enylcyclohex-2-en-1-one

4-hydroxy-2,3-dimethoxy-6-methyl-5-prop-2-enylcyclohex-2-en-1-one (PubChem CID 118674627) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-6-methyl-5-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethoxy-6-methyl-5-prop-2-enylcyclohex-2-en-1-one
PubChem CID118674627
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4-hydroxy-2,3-dimethoxy-6-methyl-5-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1C(C)C(=O)C(OC)=C(OC)C1O
InChIInChI=1S/C12H18O4/c1-5-6-8-7(2)9(13)11(15-3)12(16-4)10(8)14/h5,7-8,10,14H,1,6H2,2-4H3
InChIKeyYGEKPXAVAHXQEZ-UHFFFAOYSA-N
XLogP1.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethoxy-6-methyl-5-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-dimethoxy-6-methyl-5-prop-2-enylcyclohex-2-en-1-one (CID 118674627) is 4-hydroxy-2,3-dimethoxy-6-methyl-5-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-6-methyl-5-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-dimethoxy-6-methyl-5-prop-2-enylcyclohex-2-en-1-one is C=CCC1C(C)C(=O)C(OC)=C(OC)C1O.
What is the InChIKey of 4-hydroxy-2,3-dimethoxy-6-methyl-5-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is YGEKPXAVAHXQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-6-8-7(2)9(13)11(15-3)12(16-4)10(8)14/h5,7-8,10,14H,1,6H2,2-4H3.
What are the key properties of 4-hydroxy-2,3-dimethoxy-6-methyl-5-prop-2-enylcyclohex-2-en-1-one?
4-hydroxy-2,3-dimethoxy-6-methyl-5-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 226.27 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dimethoxy-6-methyl-5-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 118674627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).