2,3-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-1-one

C21H34O3 — CID 163667638

IUPAC2,3-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-1-one
SMILESCOC1=C(OC)C(C)C(C)=C(C(C)(C)C/C=C(\C)C(C)(C)C)C1=O
InChIInChI=1S/C21H34O3/c1-13(20(4,5)6)11-12-21(7,8)16-14(2)15(3)18(23-9)19(24-10)17(16)22/h11,15H,12H2,1-10H3/b13-11+
InChIKeyIZWBKVNDOKPTFR-ACCUITESSA-N
MW334.50 g/mol
LogP5.43
Rot. Bonds5

About 2,3-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-1-one

2,3-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-1-one (PubChem CID 163667638) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2,3-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,3-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-1-one
PubChem CID163667638
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2,3-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-1-one
SMILESCOC1=C(OC)C(C)C(C)=C(C(C)(C)C/C=C(\C)C(C)(C)C)C1=O
InChIInChI=1S/C21H34O3/c1-13(20(4,5)6)11-12-21(7,8)16-14(2)15(3)18(23-9)19(24-10)17(16)22/h11,15H,12H2,1-10H3/b13-11+
InChIKeyIZWBKVNDOKPTFR-ACCUITESSA-N
XLogP5.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-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-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,3-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-1-one (CID 163667638) is 2,3-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,3-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,3-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-1-one is COC1=C(OC)C(C)C(C)=C(C(C)(C)C/C=C(\C)C(C)(C)C)C1=O.
What is the InChIKey of 2,3-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-1-one?
The InChIKey is IZWBKVNDOKPTFR-ACCUITESSA-N. The full InChI is InChI=1S/C21H34O3/c1-13(20(4,5)6)11-12-21(7,8)16-14(2)15(3)18(23-9)19(24-10)17(16)22/h11,15H,12H2,1-10H3/b13-11+.
What are the key properties of 2,3-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-1-one?
2,3-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-1-one has a molecular weight of 334.50 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 163667638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).