(2E)-N-(12-aminododecyl)-3,7-dimethylocta-2,6-dienamide

C22H42N2O — CID 71525272

IUPAC(2E)-N-(12-aminododecyl)-3,7-dimethylocta-2,6-dienamide
SMILESCC(C)=CCC/C(C)=C/C(=O)NCCCCCCCCCCCCN
InChIInChI=1S/C22H42N2O/c1-20(2)15-14-16-21(3)19-22(25)24-18-13-11-9-7-5-4-6-8-10-12-17-23/h15,19H,4-14,16-18,23H2,1-3H3,(H,24,25)/b21-19+
InChIKeyUBFOUUNYDUKYIU-XUTLUUPISA-N
MW350.59 g/mol
LogP5.66
Rot. Bonds16

About (2E)-N-(12-aminododecyl)-3,7-dimethylocta-2,6-dienamide

(2E)-N-(12-aminododecyl)-3,7-dimethylocta-2,6-dienamide (PubChem CID 71525272) has the molecular formula C22H42N2O and a molecular weight of 350.59 g/mol. Its IUPAC name is (2E)-N-(12-aminododecyl)-3,7-dimethylocta-2,6-dienamide.

Molecular Properties

Compound Name(2E)-N-(12-aminododecyl)-3,7-dimethylocta-2,6-dienamide
PubChem CID71525272
Molecular FormulaC22H42N2O
Molecular Weight350.59 g/mol
Exact Mass350.33
IUPAC Name(2E)-N-(12-aminododecyl)-3,7-dimethylocta-2,6-dienamide
SMILESCC(C)=CCC/C(C)=C/C(=O)NCCCCCCCCCCCCN
InChIInChI=1S/C22H42N2O/c1-20(2)15-14-16-21(3)19-22(25)24-18-13-11-9-7-5-4-6-8-10-12-17-23/h15,19H,4-14,16-18,23H2,1-3H3,(H,24,25)/b21-19+
InChIKeyUBFOUUNYDUKYIU-XUTLUUPISA-N
XLogP5.66
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(12-aminododecyl)-3,7-dimethylocta-2,6-dienamide?
The IUPAC name of (2E)-N-(12-aminododecyl)-3,7-dimethylocta-2,6-dienamide (CID 71525272) is (2E)-N-(12-aminododecyl)-3,7-dimethylocta-2,6-dienamide.
What is the SMILES notation for (2E)-N-(12-aminododecyl)-3,7-dimethylocta-2,6-dienamide?
The canonical SMILES for (2E)-N-(12-aminododecyl)-3,7-dimethylocta-2,6-dienamide is CC(C)=CCC/C(C)=C/C(=O)NCCCCCCCCCCCCN.
What is the InChIKey of (2E)-N-(12-aminododecyl)-3,7-dimethylocta-2,6-dienamide?
The InChIKey is UBFOUUNYDUKYIU-XUTLUUPISA-N. The full InChI is InChI=1S/C22H42N2O/c1-20(2)15-14-16-21(3)19-22(25)24-18-13-11-9-7-5-4-6-8-10-12-17-23/h15,19H,4-14,16-18,23H2,1-3H3,(H,24,25)/b21-19+.
What are the key properties of (2E)-N-(12-aminododecyl)-3,7-dimethylocta-2,6-dienamide?
(2E)-N-(12-aminododecyl)-3,7-dimethylocta-2,6-dienamide has a molecular weight of 350.59 g/mol, XLogP of 5.66, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(12-aminododecyl)-3,7-dimethylocta-2,6-dienamide is sourced from PubChem (CID 71525272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).