3-methyl-N,N-dioctylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C25H45NO — CID 54404157

IUPAC3-methyl-N,N-dioctylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)C1C2C=CC(C2)C1C
InChIInChI=1S/C25H45NO/c1-4-6-8-10-12-14-18-26(19-15-13-11-9-7-5-2)25(27)24-21(3)22-16-17-23(24)20-22/h16-17,21-24H,4-15,18-20H2,1-3H3
InChIKeyVPMAYINQWDBQQP-UHFFFAOYSA-N
MW375.64 g/mol
LogP6.99
Rot. Bonds15

About 3-methyl-N,N-dioctylbicyclo[2.2.1]hept-5-ene-2-carboxamide

3-methyl-N,N-dioctylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 54404157) has the molecular formula C25H45NO and a molecular weight of 375.64 g/mol. Its IUPAC name is 3-methyl-N,N-dioctylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N,N-dioctylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID54404157
Molecular FormulaC25H45NO
Molecular Weight375.64 g/mol
Exact Mass375.35
IUPAC Name3-methyl-N,N-dioctylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)C1C2C=CC(C2)C1C
InChIInChI=1S/C25H45NO/c1-4-6-8-10-12-14-18-26(19-15-13-11-9-7-5-2)25(27)24-21(3)22-16-17-23(24)20-22/h16-17,21-24H,4-15,18-20H2,1-3H3
InChIKeyVPMAYINQWDBQQP-UHFFFAOYSA-N
XLogP6.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.64
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-methyl-N,N-dioctylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-methyl-N,N-dioctylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 54404157) is 3-methyl-N,N-dioctylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-methyl-N,N-dioctylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-methyl-N,N-dioctylbicyclo[2.2.1]hept-5-ene-2-carboxamide is CCCCCCCCN(CCCCCCCC)C(=O)C1C2C=CC(C2)C1C.
What is the InChIKey of 3-methyl-N,N-dioctylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is VPMAYINQWDBQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO/c1-4-6-8-10-12-14-18-26(19-15-13-11-9-7-5-2)25(27)24-21(3)22-16-17-23(24)20-22/h16-17,21-24H,4-15,18-20H2,1-3H3.
What are the key properties of 3-methyl-N,N-dioctylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-methyl-N,N-dioctylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 375.64 g/mol, XLogP of 6.99, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N,N-dioctylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 54404157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).