2-(3,5-dimethylhepta-1,3,5-trien-2-yl)-1-ethyl-4-propan-2-ylbenzene

C20H28 — CID 91170523

IUPAC2-(3,5-dimethylhepta-1,3,5-trien-2-yl)-1-ethyl-4-propan-2-ylbenzene
SMILESC=C(C(C)=CC(C)=CC)c1cc(C(C)C)ccc1CC
InChIInChI=1S/C20H28/c1-8-15(5)12-16(6)17(7)20-13-19(14(3)4)11-10-18(20)9-2/h8,10-14H,7,9H2,1-6H3
InChIKeyAEITUYZASBJFTK-UHFFFAOYSA-N
MW268.44 g/mol
LogP6.30
Rot. Bonds5

About 2-(3,5-dimethylhepta-1,3,5-trien-2-yl)-1-ethyl-4-propan-2-ylbenzene

2-(3,5-dimethylhepta-1,3,5-trien-2-yl)-1-ethyl-4-propan-2-ylbenzene (PubChem CID 91170523) has the molecular formula C20H28 and a molecular weight of 268.44 g/mol. Its IUPAC name is 2-(3,5-dimethylhepta-1,3,5-trien-2-yl)-1-ethyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-(3,5-dimethylhepta-1,3,5-trien-2-yl)-1-ethyl-4-propan-2-ylbenzene
PubChem CID91170523
Molecular FormulaC20H28
Molecular Weight268.44 g/mol
Exact Mass268.22
IUPAC Name2-(3,5-dimethylhepta-1,3,5-trien-2-yl)-1-ethyl-4-propan-2-ylbenzene
SMILESC=C(C(C)=CC(C)=CC)c1cc(C(C)C)ccc1CC
InChIInChI=1S/C20H28/c1-8-15(5)12-16(6)17(7)20-13-19(14(3)4)11-10-18(20)9-2/h8,10-14H,7,9H2,1-6H3
InChIKeyAEITUYZASBJFTK-UHFFFAOYSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 56.30
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-(3,5-dimethylhepta-1,3,5-trien-2-yl)-1-ethyl-4-propan-2-ylbenzene?
The IUPAC name of 2-(3,5-dimethylhepta-1,3,5-trien-2-yl)-1-ethyl-4-propan-2-ylbenzene (CID 91170523) is 2-(3,5-dimethylhepta-1,3,5-trien-2-yl)-1-ethyl-4-propan-2-ylbenzene.
What is the SMILES notation for 2-(3,5-dimethylhepta-1,3,5-trien-2-yl)-1-ethyl-4-propan-2-ylbenzene?
The canonical SMILES for 2-(3,5-dimethylhepta-1,3,5-trien-2-yl)-1-ethyl-4-propan-2-ylbenzene is C=C(C(C)=CC(C)=CC)c1cc(C(C)C)ccc1CC.
What is the InChIKey of 2-(3,5-dimethylhepta-1,3,5-trien-2-yl)-1-ethyl-4-propan-2-ylbenzene?
The InChIKey is AEITUYZASBJFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28/c1-8-15(5)12-16(6)17(7)20-13-19(14(3)4)11-10-18(20)9-2/h8,10-14H,7,9H2,1-6H3.
What are the key properties of 2-(3,5-dimethylhepta-1,3,5-trien-2-yl)-1-ethyl-4-propan-2-ylbenzene?
2-(3,5-dimethylhepta-1,3,5-trien-2-yl)-1-ethyl-4-propan-2-ylbenzene has a molecular weight of 268.44 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylhepta-1,3,5-trien-2-yl)-1-ethyl-4-propan-2-ylbenzene is sourced from PubChem (CID 91170523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).