2,4,8-trimethyl-7-(3-methylbutyl)-8-prop-2-enylbicyclo[4.2.0]octa-1,3,5-triene

C19H28 — CID 166467456

IUPAC2,4,8-trimethyl-7-(3-methylbutyl)-8-prop-2-enylbicyclo[4.2.0]octa-1,3,5-triene
SMILESC=CCC1(C)c2c(C)cc(C)cc2C1CCC(C)C
InChIInChI=1S/C19H28/c1-7-10-19(6)17(9-8-13(2)3)16-12-14(4)11-15(5)18(16)19/h7,11-13,17H,1,8-10H2,2-6H3
InChIKeyCSAZSVURTPZENK-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.67
Rot. Bonds5

About 2,4,8-trimethyl-7-(3-methylbutyl)-8-prop-2-enylbicyclo[4.2.0]octa-1,3,5-triene

2,4,8-trimethyl-7-(3-methylbutyl)-8-prop-2-enylbicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 166467456) has the molecular formula C19H28 and a molecular weight of 256.43 g/mol. Its IUPAC name is 2,4,8-trimethyl-7-(3-methylbutyl)-8-prop-2-enylbicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name2,4,8-trimethyl-7-(3-methylbutyl)-8-prop-2-enylbicyclo[4.2.0]octa-1,3,5-triene
PubChem CID166467456
Molecular FormulaC19H28
Molecular Weight256.43 g/mol
Exact Mass256.22
IUPAC Name2,4,8-trimethyl-7-(3-methylbutyl)-8-prop-2-enylbicyclo[4.2.0]octa-1,3,5-triene
SMILESC=CCC1(C)c2c(C)cc(C)cc2C1CCC(C)C
InChIInChI=1S/C19H28/c1-7-10-19(6)17(9-8-13(2)3)16-12-14(4)11-15(5)18(16)19/h7,11-13,17H,1,8-10H2,2-6H3
InChIKeyCSAZSVURTPZENK-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,8-trimethyl-7-(3-methylbutyl)-8-prop-2-enylbicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 2,4,8-trimethyl-7-(3-methylbutyl)-8-prop-2-enylbicyclo[4.2.0]octa-1,3,5-triene (CID 166467456) is 2,4,8-trimethyl-7-(3-methylbutyl)-8-prop-2-enylbicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 2,4,8-trimethyl-7-(3-methylbutyl)-8-prop-2-enylbicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 2,4,8-trimethyl-7-(3-methylbutyl)-8-prop-2-enylbicyclo[4.2.0]octa-1,3,5-triene is C=CCC1(C)c2c(C)cc(C)cc2C1CCC(C)C.
What is the InChIKey of 2,4,8-trimethyl-7-(3-methylbutyl)-8-prop-2-enylbicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is CSAZSVURTPZENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28/c1-7-10-19(6)17(9-8-13(2)3)16-12-14(4)11-15(5)18(16)19/h7,11-13,17H,1,8-10H2,2-6H3.
What are the key properties of 2,4,8-trimethyl-7-(3-methylbutyl)-8-prop-2-enylbicyclo[4.2.0]octa-1,3,5-triene?
2,4,8-trimethyl-7-(3-methylbutyl)-8-prop-2-enylbicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 256.43 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,8-trimethyl-7-(3-methylbutyl)-8-prop-2-enylbicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 166467456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).