(2E,6E,10E)-N-hexadecyl-2,3,4-trimethyldodeca-2,6,10-trienamide

C31H57NO — CID 87717614

IUPAC(2E,6E,10E)-N-hexadecyl-2,3,4-trimethyldodeca-2,6,10-trienamide
SMILESC/C=C/CC/C=C/CC(C)/C(C)=C(\C)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C31H57NO/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-32-31(33)30(5)29(4)28(3)26-24-22-13-11-9-7-2/h7,9,22,24,28H,6,8,10-21,23,25-27H2,1-5H3,(H,32,33)/b9-7+,24-22+,30-29+
InChIKeyMGYWAJNODJHMQF-GUMJSCKTSA-N
MW459.80 g/mol
LogP9.86
Rot. Bonds22

About (2E,6E,10E)-N-hexadecyl-2,3,4-trimethyldodeca-2,6,10-trienamide

(2E,6E,10E)-N-hexadecyl-2,3,4-trimethyldodeca-2,6,10-trienamide (PubChem CID 87717614) has the molecular formula C31H57NO and a molecular weight of 459.80 g/mol. Its IUPAC name is (2E,6E,10E)-N-hexadecyl-2,3,4-trimethyldodeca-2,6,10-trienamide.

Molecular Properties

Compound Name(2E,6E,10E)-N-hexadecyl-2,3,4-trimethyldodeca-2,6,10-trienamide
PubChem CID87717614
Molecular FormulaC31H57NO
Molecular Weight459.80 g/mol
Exact Mass459.44
IUPAC Name(2E,6E,10E)-N-hexadecyl-2,3,4-trimethyldodeca-2,6,10-trienamide
SMILESC/C=C/CC/C=C/CC(C)/C(C)=C(\C)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C31H57NO/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-32-31(33)30(5)29(4)28(3)26-24-22-13-11-9-7-2/h7,9,22,24,28H,6,8,10-21,23,25-27H2,1-5H3,(H,32,33)/b9-7+,24-22+,30-29+
InChIKeyMGYWAJNODJHMQF-GUMJSCKTSA-N
XLogP9.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.80
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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,6E,10E)-N-hexadecyl-2,3,4-trimethyldodeca-2,6,10-trienamide?
The IUPAC name of (2E,6E,10E)-N-hexadecyl-2,3,4-trimethyldodeca-2,6,10-trienamide (CID 87717614) is (2E,6E,10E)-N-hexadecyl-2,3,4-trimethyldodeca-2,6,10-trienamide.
What is the SMILES notation for (2E,6E,10E)-N-hexadecyl-2,3,4-trimethyldodeca-2,6,10-trienamide?
The canonical SMILES for (2E,6E,10E)-N-hexadecyl-2,3,4-trimethyldodeca-2,6,10-trienamide is C/C=C/CC/C=C/CC(C)/C(C)=C(\C)C(=O)NCCCCCCCCCCCCCCCC.
What is the InChIKey of (2E,6E,10E)-N-hexadecyl-2,3,4-trimethyldodeca-2,6,10-trienamide?
The InChIKey is MGYWAJNODJHMQF-GUMJSCKTSA-N. The full InChI is InChI=1S/C31H57NO/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-32-31(33)30(5)29(4)28(3)26-24-22-13-11-9-7-2/h7,9,22,24,28H,6,8,10-21,23,25-27H2,1-5H3,(H,32,33)/b9-7+,24-22+,30-29+.
What are the key properties of (2E,6E,10E)-N-hexadecyl-2,3,4-trimethyldodeca-2,6,10-trienamide?
(2E,6E,10E)-N-hexadecyl-2,3,4-trimethyldodeca-2,6,10-trienamide has a molecular weight of 459.80 g/mol, XLogP of 9.86, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-N-hexadecyl-2,3,4-trimethyldodeca-2,6,10-trienamide is sourced from PubChem (CID 87717614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).