1-[1-cyclopropylidene-6-ethyl-3,5,7-trimethyl-2-(2-methylbutyl)-2-(3-methylpentan-3-yl)nonyl]-2-(3-ethyl-4,5-dimethylhexyl)cyclobutane

C42H80 — CID 123267491

IUPAC1-[1-cyclopropylidene-6-ethyl-3,5,7-trimethyl-2-(2-methylbutyl)-2-(3-methylpentan-3-yl)nonyl]-2-(3-ethyl-4,5-dimethylhexyl)cyclobutane
SMILESCCC(C)CC(C(=C1CC1)C1CCC1CCC(CC)C(C)C(C)C)(C(C)CC(C)C(CC)C(C)CC)C(C)(CC)CC
InChIInChI=1S/C42H80/c1-15-30(9)28-42(41(14,19-5)20-6,33(12)27-32(11)38(18-4)31(10)16-2)40(37-23-24-37)39-26-25-36(39)22-21-35(17-3)34(13)29(7)8/h29-36,38-39H,15-28H2,1-14H3
InChIKeyKJGOYORWSAAHLB-UHFFFAOYSA-N
MW585.10 g/mol
LogP14.19
Rot. Bonds21

About 1-[1-cyclopropylidene-6-ethyl-3,5,7-trimethyl-2-(2-methylbutyl)-2-(3-methylpentan-3-yl)nonyl]-2-(3-ethyl-4,5-dimethylhexyl)cyclobutane

1-[1-cyclopropylidene-6-ethyl-3,5,7-trimethyl-2-(2-methylbutyl)-2-(3-methylpentan-3-yl)nonyl]-2-(3-ethyl-4,5-dimethylhexyl)cyclobutane (PubChem CID 123267491) has the molecular formula C42H80 and a molecular weight of 585.10 g/mol. Its IUPAC name is 1-[1-cyclopropylidene-6-ethyl-3,5,7-trimethyl-2-(2-methylbutyl)-2-(3-methylpentan-3-yl)nonyl]-2-(3-ethyl-4,5-dimethylhexyl)cyclobutane.

Molecular Properties

Compound Name1-[1-cyclopropylidene-6-ethyl-3,5,7-trimethyl-2-(2-methylbutyl)-2-(3-methylpentan-3-yl)nonyl]-2-(3-ethyl-4,5-dimethylhexyl)cyclobutane
PubChem CID123267491
Molecular FormulaC42H80
Molecular Weight585.10 g/mol
Exact Mass584.63
IUPAC Name1-[1-cyclopropylidene-6-ethyl-3,5,7-trimethyl-2-(2-methylbutyl)-2-(3-methylpentan-3-yl)nonyl]-2-(3-ethyl-4,5-dimethylhexyl)cyclobutane
SMILESCCC(C)CC(C(=C1CC1)C1CCC1CCC(CC)C(C)C(C)C)(C(C)CC(C)C(CC)C(C)CC)C(C)(CC)CC
InChIInChI=1S/C42H80/c1-15-30(9)28-42(41(14,19-5)20-6,33(12)27-32(11)38(18-4)31(10)16-2)40(37-23-24-37)39-26-25-36(39)22-21-35(17-3)34(13)29(7)8/h29-36,38-39H,15-28H2,1-14H3
InChIKeyKJGOYORWSAAHLB-UHFFFAOYSA-N
XLogP14.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.10
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[1-cyclopropylidene-6-ethyl-3,5,7-trimethyl-2-(2-methylbutyl)-2-(3-methylpentan-3-yl)nonyl]-2-(3-ethyl-4,5-dimethylhexyl)cyclobutane with MolForge

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Related Compounds

Casbene
CID 5280437
(-)-Casbene
CID 5316105
3,7,11,15,15-Pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene
CID 439496
Macrophomene
CID 165368626
1,2,3-Tritert-butyl-4-propan-2-ylidenecyclobutene
CID 21601615
3,7,11,15,15-Pentamethylbicyclo(12.1.0)pentadeca-2,6,10-triene
CID 6450251
(2R)-2-[(E,3S)-3-fluoro-5,6-dimethyloct-5-en-2-yl]-1,1-dimethylcyclobutane
CID 126738537
3-(3-Cyclopropylidene-2,2,4-trimethylpentyl)-1-fluoro-1-methylcyclobutane
CID 134570969
1,2,3,4,5,6,7,8-Octapropyltricyclo[4.2.0.02,5]octa-3,7-diene
CID 10939121
(1S,2E,6E,10E,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene
CID 92000050
1,2,3,4,5,6,7,8-Octacyclopropyltricyclo[4.2.0.02,5]octa-3,7-diene
CID 102588780
8-Pentyl-7,7,9-trihexyl-pentadec-8-ene
CID 129659497

Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclopropylidene-6-ethyl-3,5,7-trimethyl-2-(2-methylbutyl)-2-(3-methylpentan-3-yl)nonyl]-2-(3-ethyl-4,5-dimethylhexyl)cyclobutane?
The IUPAC name of 1-[1-cyclopropylidene-6-ethyl-3,5,7-trimethyl-2-(2-methylbutyl)-2-(3-methylpentan-3-yl)nonyl]-2-(3-ethyl-4,5-dimethylhexyl)cyclobutane (CID 123267491) is 1-[1-cyclopropylidene-6-ethyl-3,5,7-trimethyl-2-(2-methylbutyl)-2-(3-methylpentan-3-yl)nonyl]-2-(3-ethyl-4,5-dimethylhexyl)cyclobutane.
What is the SMILES notation for 1-[1-cyclopropylidene-6-ethyl-3,5,7-trimethyl-2-(2-methylbutyl)-2-(3-methylpentan-3-yl)nonyl]-2-(3-ethyl-4,5-dimethylhexyl)cyclobutane?
The canonical SMILES for 1-[1-cyclopropylidene-6-ethyl-3,5,7-trimethyl-2-(2-methylbutyl)-2-(3-methylpentan-3-yl)nonyl]-2-(3-ethyl-4,5-dimethylhexyl)cyclobutane is CCC(C)CC(C(=C1CC1)C1CCC1CCC(CC)C(C)C(C)C)(C(C)CC(C)C(CC)C(C)CC)C(C)(CC)CC.
What is the InChIKey of 1-[1-cyclopropylidene-6-ethyl-3,5,7-trimethyl-2-(2-methylbutyl)-2-(3-methylpentan-3-yl)nonyl]-2-(3-ethyl-4,5-dimethylhexyl)cyclobutane?
The InChIKey is KJGOYORWSAAHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80/c1-15-30(9)28-42(41(14,19-5)20-6,33(12)27-32(11)38(18-4)31(10)16-2)40(37-23-24-37)39-26-25-36(39)22-21-35(17-3)34(13)29(7)8/h29-36,38-39H,15-28H2,1-14H3.
What are the key properties of 1-[1-cyclopropylidene-6-ethyl-3,5,7-trimethyl-2-(2-methylbutyl)-2-(3-methylpentan-3-yl)nonyl]-2-(3-ethyl-4,5-dimethylhexyl)cyclobutane?
1-[1-cyclopropylidene-6-ethyl-3,5,7-trimethyl-2-(2-methylbutyl)-2-(3-methylpentan-3-yl)nonyl]-2-(3-ethyl-4,5-dimethylhexyl)cyclobutane has a molecular weight of 585.10 g/mol, XLogP of 14.19, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclopropylidene-6-ethyl-3,5,7-trimethyl-2-(2-methylbutyl)-2-(3-methylpentan-3-yl)nonyl]-2-(3-ethyl-4,5-dimethylhexyl)cyclobutane is sourced from PubChem (CID 123267491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).