4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene

C16H18 — CID 145004031

IUPAC4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene
SMILESC=C/C=C\Cc1cc(C(=C)C=C)ccc1C
InChIInChI=1S/C16H18/c1-5-7-8-9-15-12-16(13(3)6-2)11-10-14(15)4/h5-8,10-12H,1-3,9H2,4H3/b8-7-
InChIKeyGCBYPPRXAYNJOV-FPLPWBNLSA-N
MW210.32 g/mol
LogP4.48
Rot. Bonds5

About 4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene

4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene (PubChem CID 145004031) has the molecular formula C16H18 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene.

Molecular Properties

Compound Name4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene
PubChem CID145004031
Molecular FormulaC16H18
Molecular Weight210.32 g/mol
Exact Mass210.14
IUPAC Name4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene
SMILESC=C/C=C\Cc1cc(C(=C)C=C)ccc1C
InChIInChI=1S/C16H18/c1-5-7-8-9-15-12-16(13(3)6-2)11-10-14(15)4/h5-8,10-12H,1-3,9H2,4H3/b8-7-
InChIKeyGCBYPPRXAYNJOV-FPLPWBNLSA-N
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene 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 4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene?
The IUPAC name of 4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene (CID 145004031) is 4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene.
What is the SMILES notation for 4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene?
The canonical SMILES for 4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene is C=C/C=C\Cc1cc(C(=C)C=C)ccc1C.
What is the InChIKey of 4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene?
The InChIKey is GCBYPPRXAYNJOV-FPLPWBNLSA-N. The full InChI is InChI=1S/C16H18/c1-5-7-8-9-15-12-16(13(3)6-2)11-10-14(15)4/h5-8,10-12H,1-3,9H2,4H3/b8-7-.
What are the key properties of 4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene?
4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene has a molecular weight of 210.32 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dien-2-yl-1-methyl-2-[(2Z)-penta-2,4-dienyl]benzene is sourced from PubChem (CID 145004031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).