1-[(1E)-1-(2,4-dimethylcyclopenten-1-yl)-2-methoxy-3-methylbuta-1,3-dienyl]-3,5-dimethylbenzene

C21H28O — CID 176936468

IUPAC1-[(1E)-1-(2,4-dimethylcyclopenten-1-yl)-2-methoxy-3-methylbuta-1,3-dienyl]-3,5-dimethylbenzene
SMILESC=C(C)/C(OC)=C(\C1=C(C)CC(C)C1)c1cc(C)cc(C)c1
InChIInChI=1S/C21H28O/c1-13(2)21(22-7)20(19-12-16(5)9-17(19)6)18-10-14(3)8-15(4)11-18/h8,10-11,16H,1,9,12H2,2-7H3/b21-20+
InChIKeyZWDVIMOEMLKTGM-QZQOTICOSA-N
MW296.45 g/mol
LogP5.98
Rot. Bonds4

About 1-[(1E)-1-(2,4-dimethylcyclopenten-1-yl)-2-methoxy-3-methylbuta-1,3-dienyl]-3,5-dimethylbenzene

1-[(1E)-1-(2,4-dimethylcyclopenten-1-yl)-2-methoxy-3-methylbuta-1,3-dienyl]-3,5-dimethylbenzene (PubChem CID 176936468) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 1-[(1E)-1-(2,4-dimethylcyclopenten-1-yl)-2-methoxy-3-methylbuta-1,3-dienyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[(1E)-1-(2,4-dimethylcyclopenten-1-yl)-2-methoxy-3-methylbuta-1,3-dienyl]-3,5-dimethylbenzene
PubChem CID176936468
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name1-[(1E)-1-(2,4-dimethylcyclopenten-1-yl)-2-methoxy-3-methylbuta-1,3-dienyl]-3,5-dimethylbenzene
SMILESC=C(C)/C(OC)=C(\C1=C(C)CC(C)C1)c1cc(C)cc(C)c1
InChIInChI=1S/C21H28O/c1-13(2)21(22-7)20(19-12-16(5)9-17(19)6)18-10-14(3)8-15(4)11-18/h8,10-11,16H,1,9,12H2,2-7H3/b21-20+
InChIKeyZWDVIMOEMLKTGM-QZQOTICOSA-N
XLogP5.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[(1E)-1-(2,4-dimethylcyclopenten-1-yl)-2-methoxy-3-methylbuta-1,3-dienyl]-3,5-dimethylbenzene 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 1-[(1E)-1-(2,4-dimethylcyclopenten-1-yl)-2-methoxy-3-methylbuta-1,3-dienyl]-3,5-dimethylbenzene?
The IUPAC name of 1-[(1E)-1-(2,4-dimethylcyclopenten-1-yl)-2-methoxy-3-methylbuta-1,3-dienyl]-3,5-dimethylbenzene (CID 176936468) is 1-[(1E)-1-(2,4-dimethylcyclopenten-1-yl)-2-methoxy-3-methylbuta-1,3-dienyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[(1E)-1-(2,4-dimethylcyclopenten-1-yl)-2-methoxy-3-methylbuta-1,3-dienyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[(1E)-1-(2,4-dimethylcyclopenten-1-yl)-2-methoxy-3-methylbuta-1,3-dienyl]-3,5-dimethylbenzene is C=C(C)/C(OC)=C(\C1=C(C)CC(C)C1)c1cc(C)cc(C)c1.
What is the InChIKey of 1-[(1E)-1-(2,4-dimethylcyclopenten-1-yl)-2-methoxy-3-methylbuta-1,3-dienyl]-3,5-dimethylbenzene?
The InChIKey is ZWDVIMOEMLKTGM-QZQOTICOSA-N. The full InChI is InChI=1S/C21H28O/c1-13(2)21(22-7)20(19-12-16(5)9-17(19)6)18-10-14(3)8-15(4)11-18/h8,10-11,16H,1,9,12H2,2-7H3/b21-20+.
What are the key properties of 1-[(1E)-1-(2,4-dimethylcyclopenten-1-yl)-2-methoxy-3-methylbuta-1,3-dienyl]-3,5-dimethylbenzene?
1-[(1E)-1-(2,4-dimethylcyclopenten-1-yl)-2-methoxy-3-methylbuta-1,3-dienyl]-3,5-dimethylbenzene has a molecular weight of 296.45 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-1-(2,4-dimethylcyclopenten-1-yl)-2-methoxy-3-methylbuta-1,3-dienyl]-3,5-dimethylbenzene is sourced from PubChem (CID 176936468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).