2-(4-ethyl-5,13,16-trimethylicos-1-en-4-yl)-1,4-dimethyl-3-nonan-2-ylbicyclo[1.1.0]butane

C40H76 — CID 123725351

IUPAC2-(4-ethyl-5,13,16-trimethylicos-1-en-4-yl)-1,4-dimethyl-3-nonan-2-ylbicyclo[1.1.0]butane
SMILESC=CCC(CC)(C(C)CCCCCCCC(C)CCC(C)CCCC)C1C2(C)C(C)C12C(C)CCCCCCC
InChIInChI=1S/C40H76/c1-11-15-17-19-24-28-35(8)40-36(9)38(40,10)37(40)39(14-4,31-13-3)34(7)27-23-21-18-20-22-26-33(6)30-29-32(5)25-16-12-2/h13,32-37H,3,11-12,14-31H2,1-2,4-10H3
InChIKeySZCLXGVIHZOFGW-UHFFFAOYSA-N
MW557.05 g/mol
LogP13.84
Rot. Bonds26

About 2-(4-ethyl-5,13,16-trimethylicos-1-en-4-yl)-1,4-dimethyl-3-nonan-2-ylbicyclo[1.1.0]butane

2-(4-ethyl-5,13,16-trimethylicos-1-en-4-yl)-1,4-dimethyl-3-nonan-2-ylbicyclo[1.1.0]butane (PubChem CID 123725351) has the molecular formula C40H76 and a molecular weight of 557.05 g/mol. Its IUPAC name is 2-(4-ethyl-5,13,16-trimethylicos-1-en-4-yl)-1,4-dimethyl-3-nonan-2-ylbicyclo[1.1.0]butane.

Molecular Properties

Compound Name2-(4-ethyl-5,13,16-trimethylicos-1-en-4-yl)-1,4-dimethyl-3-nonan-2-ylbicyclo[1.1.0]butane
PubChem CID123725351
Molecular FormulaC40H76
Molecular Weight557.05 g/mol
Exact Mass556.59
IUPAC Name2-(4-ethyl-5,13,16-trimethylicos-1-en-4-yl)-1,4-dimethyl-3-nonan-2-ylbicyclo[1.1.0]butane
SMILESC=CCC(CC)(C(C)CCCCCCCC(C)CCC(C)CCCC)C1C2(C)C(C)C12C(C)CCCCCCC
InChIInChI=1S/C40H76/c1-11-15-17-19-24-28-35(8)40-36(9)38(40,10)37(40)39(14-4,31-13-3)34(7)27-23-21-18-20-22-26-33(6)30-29-32(5)25-16-12-2/h13,32-37H,3,11-12,14-31H2,1-2,4-10H3
InChIKeySZCLXGVIHZOFGW-UHFFFAOYSA-N
XLogP13.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(4-ethyl-5,13,16-trimethylicos-1-en-4-yl)-1,4-dimethyl-3-nonan-2-ylbicyclo[1.1.0]butane with MolForge

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Launch Full Analysis

Related Compounds

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CID 141313638
7-Ethenyldispiro[2.0.24.23]octane
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(8-Cyclobutyl-7-cyclopentyl-8-cyclopropyl-6-ethyl-6-methyl-5-propylpentadec-14-en-7-yl)cyclohexane
CID 57194360
1,3-Bis[(2-ethenylcyclopropyl)methyl]cyclobutane
CID 59422098
5-Ethyl-2-[7-(1-ethyl-2-methylcyclopropyl)hepta-2,3-dien-2-yl]spiro[2.2]pentane
CID 90692248
4-Ethenyl-2-ethyl-2-methylbicyclo[1.1.0]butane
CID 90739297
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CID 90758965
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CID 90769995
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CID 90783542
1-But-3-enyl-3-butyl-1-(8-butyl-6-ethyl-13,14-dimethyl-7-propylpentadecyl)cyclobutane
CID 90786500
1-Butyl-2-ethenyl-1-(4,6,6-trimethyloctyl)cyclopropane
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1-Hept-6-enyl-1-methyl-3-pent-1-en-3-ylcyclobutane
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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-5,13,16-trimethylicos-1-en-4-yl)-1,4-dimethyl-3-nonan-2-ylbicyclo[1.1.0]butane?
The IUPAC name of 2-(4-ethyl-5,13,16-trimethylicos-1-en-4-yl)-1,4-dimethyl-3-nonan-2-ylbicyclo[1.1.0]butane (CID 123725351) is 2-(4-ethyl-5,13,16-trimethylicos-1-en-4-yl)-1,4-dimethyl-3-nonan-2-ylbicyclo[1.1.0]butane.
What is the SMILES notation for 2-(4-ethyl-5,13,16-trimethylicos-1-en-4-yl)-1,4-dimethyl-3-nonan-2-ylbicyclo[1.1.0]butane?
The canonical SMILES for 2-(4-ethyl-5,13,16-trimethylicos-1-en-4-yl)-1,4-dimethyl-3-nonan-2-ylbicyclo[1.1.0]butane is C=CCC(CC)(C(C)CCCCCCCC(C)CCC(C)CCCC)C1C2(C)C(C)C12C(C)CCCCCCC.
What is the InChIKey of 2-(4-ethyl-5,13,16-trimethylicos-1-en-4-yl)-1,4-dimethyl-3-nonan-2-ylbicyclo[1.1.0]butane?
The InChIKey is SZCLXGVIHZOFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76/c1-11-15-17-19-24-28-35(8)40-36(9)38(40,10)37(40)39(14-4,31-13-3)34(7)27-23-21-18-20-22-26-33(6)30-29-32(5)25-16-12-2/h13,32-37H,3,11-12,14-31H2,1-2,4-10H3.
What are the key properties of 2-(4-ethyl-5,13,16-trimethylicos-1-en-4-yl)-1,4-dimethyl-3-nonan-2-ylbicyclo[1.1.0]butane?
2-(4-ethyl-5,13,16-trimethylicos-1-en-4-yl)-1,4-dimethyl-3-nonan-2-ylbicyclo[1.1.0]butane has a molecular weight of 557.05 g/mol, XLogP of 13.84, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-5,13,16-trimethylicos-1-en-4-yl)-1,4-dimethyl-3-nonan-2-ylbicyclo[1.1.0]butane is sourced from PubChem (CID 123725351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).