4-hydroxy-2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one

C14H22O4 — CID 118664216

IUPAC4-hydroxy-2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCOC1=C(OC)C(O)C(CC=C(C)C)C(C)C1=O
InChIInChI=1S/C14H22O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6,9-10,12,16H,7H2,1-5H3
InChIKeyFSJRZHZGRFJKLS-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.04
Rot. Bonds4

About 4-hydroxy-2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one

4-hydroxy-2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one (PubChem CID 118664216) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one
PubChem CID118664216
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name4-hydroxy-2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCOC1=C(OC)C(O)C(CC=C(C)C)C(C)C1=O
InChIInChI=1S/C14H22O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6,9-10,12,16H,7H2,1-5H3
InChIKeyFSJRZHZGRFJKLS-UHFFFAOYSA-N
XLogP2.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.04
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-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one (CID 118664216) is 4-hydroxy-2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one is COC1=C(OC)C(O)C(CC=C(C)C)C(C)C1=O.
What is the InChIKey of 4-hydroxy-2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The InChIKey is FSJRZHZGRFJKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6,9-10,12,16H,7H2,1-5H3.
What are the key properties of 4-hydroxy-2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
4-hydroxy-2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one has a molecular weight of 254.33 g/mol, XLogP of 2.04, 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-(3-methylbut-2-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 118664216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).