(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide

C22H39NO — CID 25221579

IUPAC(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide
SMILESCCCCC/C=C\CCCCCC/C=C/C=C/C(=O)NCC(C)C
InChIInChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)/b9-8-,17-16+,19-18+
InChIKeyPCWWIOUZYOPZHT-VBUSEHTESA-N
MW333.56 g/mol
LogP6.35
Rot. Bonds15

About (2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide

(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide (PubChem CID 25221579) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is (2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide.

Molecular Properties

Compound Name(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide
PubChem CID25221579
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide
SMILESCCCCC/C=C\CCCCCC/C=C/C=C/C(=O)NCC(C)C
InChIInChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)/b9-8-,17-16+,19-18+
InChIKeyPCWWIOUZYOPZHT-VBUSEHTESA-N
XLogP6.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 56.35
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide?
The IUPAC name of (2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide (CID 25221579) is (2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide.
What is the SMILES notation for (2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide?
The canonical SMILES for (2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide is CCCCC/C=C\CCCCCC/C=C/C=C/C(=O)NCC(C)C.
What is the InChIKey of (2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide?
The InChIKey is PCWWIOUZYOPZHT-VBUSEHTESA-N. The full InChI is InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)/b9-8-,17-16+,19-18+.
What are the key properties of (2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide?
(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide has a molecular weight of 333.56 g/mol, XLogP of 6.35, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide is sourced from PubChem (CID 25221579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).