14-N-(2-ethylhexyl)bicyclo[11.2.2]heptadec-16-ene-14,15-dicarboxamide

C27H48N2O2 — CID 70293353

IUPAC14-N-(2-ethylhexyl)bicyclo[11.2.2]heptadec-16-ene-14,15-dicarboxamide
SMILESCCCCC(CC)CNC(=O)C1C2C=CC(CCCCCCCCCCC2)C1C(N)=O
InChIInChI=1S/C27H48N2O2/c1-3-5-15-21(4-2)20-29-27(31)25-23-17-14-12-10-8-6-7-9-11-13-16-22(18-19-23)24(25)26(28)30/h18-19,21-25H,3-17,20H2,1-2H3,(H2,28,30)(H,29,31)
InChIKeySRCWOHCVFUSTEY-UHFFFAOYSA-N
MW432.69 g/mol
LogP6.14
Rot. Bonds8

About 14-N-(2-ethylhexyl)bicyclo[11.2.2]heptadec-16-ene-14,15-dicarboxamide

14-N-(2-ethylhexyl)bicyclo[11.2.2]heptadec-16-ene-14,15-dicarboxamide (PubChem CID 70293353) has the molecular formula C27H48N2O2 and a molecular weight of 432.69 g/mol. Its IUPAC name is 14-N-(2-ethylhexyl)bicyclo[11.2.2]heptadec-16-ene-14,15-dicarboxamide.

Molecular Properties

Compound Name14-N-(2-ethylhexyl)bicyclo[11.2.2]heptadec-16-ene-14,15-dicarboxamide
PubChem CID70293353
Molecular FormulaC27H48N2O2
Molecular Weight432.69 g/mol
Exact Mass432.37
IUPAC Name14-N-(2-ethylhexyl)bicyclo[11.2.2]heptadec-16-ene-14,15-dicarboxamide
SMILESCCCCC(CC)CNC(=O)C1C2C=CC(CCCCCCCCCCC2)C1C(N)=O
InChIInChI=1S/C27H48N2O2/c1-3-5-15-21(4-2)20-29-27(31)25-23-17-14-12-10-8-6-7-9-11-13-16-22(18-19-23)24(25)26(28)30/h18-19,21-25H,3-17,20H2,1-2H3,(H2,28,30)(H,29,31)
InChIKeySRCWOHCVFUSTEY-UHFFFAOYSA-N
XLogP6.14
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 14-N-(2-ethylhexyl)bicyclo[11.2.2]heptadec-16-ene-14,15-dicarboxamide?
The IUPAC name of 14-N-(2-ethylhexyl)bicyclo[11.2.2]heptadec-16-ene-14,15-dicarboxamide (CID 70293353) is 14-N-(2-ethylhexyl)bicyclo[11.2.2]heptadec-16-ene-14,15-dicarboxamide.
What is the SMILES notation for 14-N-(2-ethylhexyl)bicyclo[11.2.2]heptadec-16-ene-14,15-dicarboxamide?
The canonical SMILES for 14-N-(2-ethylhexyl)bicyclo[11.2.2]heptadec-16-ene-14,15-dicarboxamide is CCCCC(CC)CNC(=O)C1C2C=CC(CCCCCCCCCCC2)C1C(N)=O.
What is the InChIKey of 14-N-(2-ethylhexyl)bicyclo[11.2.2]heptadec-16-ene-14,15-dicarboxamide?
The InChIKey is SRCWOHCVFUSTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O2/c1-3-5-15-21(4-2)20-29-27(31)25-23-17-14-12-10-8-6-7-9-11-13-16-22(18-19-23)24(25)26(28)30/h18-19,21-25H,3-17,20H2,1-2H3,(H2,28,30)(H,29,31).
What are the key properties of 14-N-(2-ethylhexyl)bicyclo[11.2.2]heptadec-16-ene-14,15-dicarboxamide?
14-N-(2-ethylhexyl)bicyclo[11.2.2]heptadec-16-ene-14,15-dicarboxamide has a molecular weight of 432.69 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-N-(2-ethylhexyl)bicyclo[11.2.2]heptadec-16-ene-14,15-dicarboxamide is sourced from PubChem (CID 70293353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).