1-(7-ethylidene-2,3,4,4,5,6-hexamethylcyclooctyl)-2-methylbicyclo[1.1.0]butane

C21H36 — CID 123515096

IUPAC1-(7-ethylidene-2,3,4,4,5,6-hexamethylcyclooctyl)-2-methylbicyclo[1.1.0]butane
SMILESCC=C1CC(C23CC2C3C)C(C)C(C)C(C)(C)C(C)C1C
InChIInChI=1S/C21H36/c1-9-17-10-18(21-11-19(21)16(21)6)13(3)15(5)20(7,8)14(4)12(17)2/h9,12-16,18-19H,10-11H2,1-8H3
InChIKeyYQTNICMKAJWLIH-UHFFFAOYSA-N
MW288.52 g/mol
LogP6.18
Rot. Bonds1

About 1-(7-ethylidene-2,3,4,4,5,6-hexamethylcyclooctyl)-2-methylbicyclo[1.1.0]butane

1-(7-ethylidene-2,3,4,4,5,6-hexamethylcyclooctyl)-2-methylbicyclo[1.1.0]butane (PubChem CID 123515096) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is 1-(7-ethylidene-2,3,4,4,5,6-hexamethylcyclooctyl)-2-methylbicyclo[1.1.0]butane.

Molecular Properties

Compound Name1-(7-ethylidene-2,3,4,4,5,6-hexamethylcyclooctyl)-2-methylbicyclo[1.1.0]butane
PubChem CID123515096
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Name1-(7-ethylidene-2,3,4,4,5,6-hexamethylcyclooctyl)-2-methylbicyclo[1.1.0]butane
SMILESCC=C1CC(C23CC2C3C)C(C)C(C)C(C)(C)C(C)C1C
InChIInChI=1S/C21H36/c1-9-17-10-18(21-11-19(21)16(21)6)13(3)15(5)20(7,8)14(4)12(17)2/h9,12-16,18-19H,10-11H2,1-8H3
InChIKeyYQTNICMKAJWLIH-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 56.18
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 1-(7-ethylidene-2,3,4,4,5,6-hexamethylcyclooctyl)-2-methylbicyclo[1.1.0]butane?
The IUPAC name of 1-(7-ethylidene-2,3,4,4,5,6-hexamethylcyclooctyl)-2-methylbicyclo[1.1.0]butane (CID 123515096) is 1-(7-ethylidene-2,3,4,4,5,6-hexamethylcyclooctyl)-2-methylbicyclo[1.1.0]butane.
What is the SMILES notation for 1-(7-ethylidene-2,3,4,4,5,6-hexamethylcyclooctyl)-2-methylbicyclo[1.1.0]butane?
The canonical SMILES for 1-(7-ethylidene-2,3,4,4,5,6-hexamethylcyclooctyl)-2-methylbicyclo[1.1.0]butane is CC=C1CC(C23CC2C3C)C(C)C(C)C(C)(C)C(C)C1C.
What is the InChIKey of 1-(7-ethylidene-2,3,4,4,5,6-hexamethylcyclooctyl)-2-methylbicyclo[1.1.0]butane?
The InChIKey is YQTNICMKAJWLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36/c1-9-17-10-18(21-11-19(21)16(21)6)13(3)15(5)20(7,8)14(4)12(17)2/h9,12-16,18-19H,10-11H2,1-8H3.
What are the key properties of 1-(7-ethylidene-2,3,4,4,5,6-hexamethylcyclooctyl)-2-methylbicyclo[1.1.0]butane?
1-(7-ethylidene-2,3,4,4,5,6-hexamethylcyclooctyl)-2-methylbicyclo[1.1.0]butane has a molecular weight of 288.52 g/mol, XLogP of 6.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethylidene-2,3,4,4,5,6-hexamethylcyclooctyl)-2-methylbicyclo[1.1.0]butane is sourced from PubChem (CID 123515096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).