1-butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane

C20H38 — CID 90854279

IUPAC1-butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane
SMILESC=CC1CC1(CCCC)CCCC(C)CC(C)(C)CC
InChIInChI=1S/C20H38/c1-7-10-13-20(16-18(20)8-2)14-11-12-17(4)15-19(5,6)9-3/h8,17-18H,2,7,9-16H2,1,3-6H3
InChIKeyXFXIJIAJRSMFNE-UHFFFAOYSA-N
MW278.52 g/mol
LogP7.00
Rot. Bonds11

About 1-butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane

1-butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane (PubChem CID 90854279) has the molecular formula C20H38 and a molecular weight of 278.52 g/mol. Its IUPAC name is 1-butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane.

Molecular Properties

Compound Name1-butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane
PubChem CID90854279
Molecular FormulaC20H38
Molecular Weight278.52 g/mol
Exact Mass278.30
IUPAC Name1-butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane
SMILESC=CC1CC1(CCCC)CCCC(C)CC(C)(C)CC
InChIInChI=1S/C20H38/c1-7-10-13-20(16-18(20)8-2)14-11-12-17(4)15-19(5,6)9-3/h8,17-18H,2,7,9-16H2,1,3-6H3
InChIKeyXFXIJIAJRSMFNE-UHFFFAOYSA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.52
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Casbene
CID 5280437
1-Decene, dimer
CID 22833390
(-)-Casbene
CID 5316105
Pacificin I
CID 21574270
1-Phytene
CID 529408
1-Octadecene, 14-methyl-, (S)-
CID 11021850
10,14-Dimethyloctadec-1-ene
CID 15340916
14-Methyl-1-octadecene
CID 15593574
17-Methyl-1-nonadecene
CID 57339205
3,7,11,15,15-Pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene
CID 439496
13-Methylhexadec-1-ene
CID 71373615
Macrophomene
CID 165368626

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane?
The IUPAC name of 1-butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane (CID 90854279) is 1-butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane.
What is the SMILES notation for 1-butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane?
The canonical SMILES for 1-butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane is C=CC1CC1(CCCC)CCCC(C)CC(C)(C)CC.
What is the InChIKey of 1-butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane?
The InChIKey is XFXIJIAJRSMFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38/c1-7-10-13-20(16-18(20)8-2)14-11-12-17(4)15-19(5,6)9-3/h8,17-18H,2,7,9-16H2,1,3-6H3.
What are the key properties of 1-butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane?
1-butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane has a molecular weight of 278.52 g/mol, XLogP of 7.00, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane is sourced from PubChem (CID 90854279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).