2,4-dimethyl-1-(3-methylhepta-3,5-dienyl)benzene

C16H22 — CID 123452679

IUPAC2,4-dimethyl-1-(3-methylhepta-3,5-dienyl)benzene
SMILESCC=CC=C(C)CCc1ccc(C)cc1C
InChIInChI=1S/C16H22/c1-5-6-7-13(2)8-10-16-11-9-14(3)12-15(16)4/h5-7,9,11-12H,8,10H2,1-4H3
InChIKeyGYFFTIIGVBMETQ-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.76
Rot. Bonds4

About 2,4-dimethyl-1-(3-methylhepta-3,5-dienyl)benzene

2,4-dimethyl-1-(3-methylhepta-3,5-dienyl)benzene (PubChem CID 123452679) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2,4-dimethyl-1-(3-methylhepta-3,5-dienyl)benzene.

Molecular Properties

Compound Name2,4-dimethyl-1-(3-methylhepta-3,5-dienyl)benzene
PubChem CID123452679
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name2,4-dimethyl-1-(3-methylhepta-3,5-dienyl)benzene
SMILESCC=CC=C(C)CCc1ccc(C)cc1C
InChIInChI=1S/C16H22/c1-5-6-7-13(2)8-10-16-11-9-14(3)12-15(16)4/h5-7,9,11-12H,8,10H2,1-4H3
InChIKeyGYFFTIIGVBMETQ-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-(3-methylhepta-3,5-dienyl)benzene?
The IUPAC name of 2,4-dimethyl-1-(3-methylhepta-3,5-dienyl)benzene (CID 123452679) is 2,4-dimethyl-1-(3-methylhepta-3,5-dienyl)benzene.
What is the SMILES notation for 2,4-dimethyl-1-(3-methylhepta-3,5-dienyl)benzene?
The canonical SMILES for 2,4-dimethyl-1-(3-methylhepta-3,5-dienyl)benzene is CC=CC=C(C)CCc1ccc(C)cc1C.
What is the InChIKey of 2,4-dimethyl-1-(3-methylhepta-3,5-dienyl)benzene?
The InChIKey is GYFFTIIGVBMETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22/c1-5-6-7-13(2)8-10-16-11-9-14(3)12-15(16)4/h5-7,9,11-12H,8,10H2,1-4H3.
What are the key properties of 2,4-dimethyl-1-(3-methylhepta-3,5-dienyl)benzene?
2,4-dimethyl-1-(3-methylhepta-3,5-dienyl)benzene has a molecular weight of 214.35 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(3-methylhepta-3,5-dienyl)benzene is sourced from PubChem (CID 123452679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).