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

C16H26O5 — CID 118664593

IUPAC2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCOC1=C(OC)C(OC)(OC)C(C)C(CC=C(C)C)C1=O
InChIInChI=1S/C16H26O5/c1-10(2)8-9-12-11(3)16(20-6,21-7)15(19-5)14(18-4)13(12)17/h8,11-12H,9H2,1-7H3
InChIKeyKQEMIFUGHYQKEO-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.67
Rot. Bonds6

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

2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one (PubChem CID 118664593) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
PubChem CID118664593
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCOC1=C(OC)C(OC)(OC)C(C)C(CC=C(C)C)C1=O
InChIInChI=1S/C16H26O5/c1-10(2)8-9-12-11(3)16(20-6,21-7)15(19-5)14(18-4)13(12)17/h8,11-12H,9H2,1-7H3
InChIKeyKQEMIFUGHYQKEO-UHFFFAOYSA-N
XLogP2.67
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The IUPAC name of 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one (CID 118664593) is 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The canonical SMILES for 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one is COC1=C(OC)C(OC)(OC)C(C)C(CC=C(C)C)C1=O.
What is the InChIKey of 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The InChIKey is KQEMIFUGHYQKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-10(2)8-9-12-11(3)16(20-6,21-7)15(19-5)14(18-4)13(12)17/h8,11-12H,9H2,1-7H3.
What are the key properties of 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one has a molecular weight of 298.38 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4-tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 118664593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).