4-ethyl-3-methyl-5-(2,3,3-trimethylbutan-2-yl)octa-2,4,6-triene

C18H32 — CID 91528395

IUPAC4-ethyl-3-methyl-5-(2,3,3-trimethylbutan-2-yl)octa-2,4,6-triene
SMILESCC=CC(=C(CC)C(C)=CC)C(C)(C)C(C)(C)C
InChIInChI=1S/C18H32/c1-10-13-16(15(12-3)14(4)11-2)18(8,9)17(5,6)7/h10-11,13H,12H2,1-9H3
InChIKeyZBCCLIUTOVGOBC-UHFFFAOYSA-N
MW248.45 g/mol
LogP6.31
Rot. Bonds4

About 4-ethyl-3-methyl-5-(2,3,3-trimethylbutan-2-yl)octa-2,4,6-triene

4-ethyl-3-methyl-5-(2,3,3-trimethylbutan-2-yl)octa-2,4,6-triene (PubChem CID 91528395) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is 4-ethyl-3-methyl-5-(2,3,3-trimethylbutan-2-yl)octa-2,4,6-triene.

Molecular Properties

Compound Name4-ethyl-3-methyl-5-(2,3,3-trimethylbutan-2-yl)octa-2,4,6-triene
PubChem CID91528395
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name4-ethyl-3-methyl-5-(2,3,3-trimethylbutan-2-yl)octa-2,4,6-triene
SMILESCC=CC(=C(CC)C(C)=CC)C(C)(C)C(C)(C)C
InChIInChI=1S/C18H32/c1-10-13-16(15(12-3)14(4)11-2)18(8,9)17(5,6)7/h10-11,13H,12H2,1-9H3
InChIKeyZBCCLIUTOVGOBC-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 56.31
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 4-ethyl-3-methyl-5-(2,3,3-trimethylbutan-2-yl)octa-2,4,6-triene?
The IUPAC name of 4-ethyl-3-methyl-5-(2,3,3-trimethylbutan-2-yl)octa-2,4,6-triene (CID 91528395) is 4-ethyl-3-methyl-5-(2,3,3-trimethylbutan-2-yl)octa-2,4,6-triene.
What is the SMILES notation for 4-ethyl-3-methyl-5-(2,3,3-trimethylbutan-2-yl)octa-2,4,6-triene?
The canonical SMILES for 4-ethyl-3-methyl-5-(2,3,3-trimethylbutan-2-yl)octa-2,4,6-triene is CC=CC(=C(CC)C(C)=CC)C(C)(C)C(C)(C)C.
What is the InChIKey of 4-ethyl-3-methyl-5-(2,3,3-trimethylbutan-2-yl)octa-2,4,6-triene?
The InChIKey is ZBCCLIUTOVGOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32/c1-10-13-16(15(12-3)14(4)11-2)18(8,9)17(5,6)7/h10-11,13H,12H2,1-9H3.
What are the key properties of 4-ethyl-3-methyl-5-(2,3,3-trimethylbutan-2-yl)octa-2,4,6-triene?
4-ethyl-3-methyl-5-(2,3,3-trimethylbutan-2-yl)octa-2,4,6-triene has a molecular weight of 248.45 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyl-5-(2,3,3-trimethylbutan-2-yl)octa-2,4,6-triene is sourced from PubChem (CID 91528395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).