1-(3-ethyl-4-methyldecyl)-2-(15,15,16-trimethylheptadec-5-en-2-yl)cyclopropane

C36H70 — CID 123582467

IUPAC1-(3-ethyl-4-methyldecyl)-2-(15,15,16-trimethylheptadec-5-en-2-yl)cyclopropane
SMILESCCCCCCC(C)C(CC)CCC1CC1C(C)CCC=CCCCCCCCCC(C)(C)C(C)C
InChIInChI=1S/C36H70/c1-9-11-12-21-24-31(5)33(10-2)26-27-34-29-35(34)32(6)25-22-19-17-15-13-14-16-18-20-23-28-36(7,8)30(3)4/h17,19,30-35H,9-16,18,20-29H2,1-8H3
InChIKeyPBMAFLSKCNBBJM-UHFFFAOYSA-N
MW502.96 g/mol
LogP12.81
Rot. Bonds24

About 1-(3-ethyl-4-methyldecyl)-2-(15,15,16-trimethylheptadec-5-en-2-yl)cyclopropane

1-(3-ethyl-4-methyldecyl)-2-(15,15,16-trimethylheptadec-5-en-2-yl)cyclopropane (PubChem CID 123582467) has the molecular formula C36H70 and a molecular weight of 502.96 g/mol. Its IUPAC name is 1-(3-ethyl-4-methyldecyl)-2-(15,15,16-trimethylheptadec-5-en-2-yl)cyclopropane.

Molecular Properties

Compound Name1-(3-ethyl-4-methyldecyl)-2-(15,15,16-trimethylheptadec-5-en-2-yl)cyclopropane
PubChem CID123582467
Molecular FormulaC36H70
Molecular Weight502.96 g/mol
Exact Mass502.55
IUPAC Name1-(3-ethyl-4-methyldecyl)-2-(15,15,16-trimethylheptadec-5-en-2-yl)cyclopropane
SMILESCCCCCCC(C)C(CC)CCC1CC1C(C)CCC=CCCCCCCCCC(C)(C)C(C)C
InChIInChI=1S/C36H70/c1-9-11-12-21-24-31(5)33(10-2)26-27-34-29-35(34)32(6)25-22-19-17-15-13-14-16-18-20-23-28-36(7,8)30(3)4/h17,19,30-35H,9-16,18,20-29H2,1-8H3
InChIKeyPBMAFLSKCNBBJM-UHFFFAOYSA-N
XLogP12.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.96
LogP ≤ 512.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4-methyldecyl)-2-(15,15,16-trimethylheptadec-5-en-2-yl)cyclopropane?
The IUPAC name of 1-(3-ethyl-4-methyldecyl)-2-(15,15,16-trimethylheptadec-5-en-2-yl)cyclopropane (CID 123582467) is 1-(3-ethyl-4-methyldecyl)-2-(15,15,16-trimethylheptadec-5-en-2-yl)cyclopropane.
What is the SMILES notation for 1-(3-ethyl-4-methyldecyl)-2-(15,15,16-trimethylheptadec-5-en-2-yl)cyclopropane?
The canonical SMILES for 1-(3-ethyl-4-methyldecyl)-2-(15,15,16-trimethylheptadec-5-en-2-yl)cyclopropane is CCCCCCC(C)C(CC)CCC1CC1C(C)CCC=CCCCCCCCCC(C)(C)C(C)C.
What is the InChIKey of 1-(3-ethyl-4-methyldecyl)-2-(15,15,16-trimethylheptadec-5-en-2-yl)cyclopropane?
The InChIKey is PBMAFLSKCNBBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70/c1-9-11-12-21-24-31(5)33(10-2)26-27-34-29-35(34)32(6)25-22-19-17-15-13-14-16-18-20-23-28-36(7,8)30(3)4/h17,19,30-35H,9-16,18,20-29H2,1-8H3.
What are the key properties of 1-(3-ethyl-4-methyldecyl)-2-(15,15,16-trimethylheptadec-5-en-2-yl)cyclopropane?
1-(3-ethyl-4-methyldecyl)-2-(15,15,16-trimethylheptadec-5-en-2-yl)cyclopropane has a molecular weight of 502.96 g/mol, XLogP of 12.81, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-methyldecyl)-2-(15,15,16-trimethylheptadec-5-en-2-yl)cyclopropane is sourced from PubChem (CID 123582467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).