(2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide

C18H29NO2 — CID 5318940

IUPAC(2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide
SMILESCCC(=O)CC/C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChIInChI=1S/C18H29NO2/c1-4-17(20)13-11-9-7-5-6-8-10-12-14-18(21)19-15-16(2)3/h7-10,12,14,16H,4-6,11,13,15H2,1-3H3,(H,19,21)/b9-7-,10-8+,14-12+
InChIKeyFUSIHPXPVQSRQH-RLMPMMINSA-N
MW291.43 g/mol
LogP3.97
Rot. Bonds11

About (2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide

(2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide (PubChem CID 5318940) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is (2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide.

Molecular Properties

Compound Name(2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide
PubChem CID5318940
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Name(2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide
SMILESCCC(=O)CC/C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChIInChI=1S/C18H29NO2/c1-4-17(20)13-11-9-7-5-6-8-10-12-14-18(21)19-15-16(2)3/h7-10,12,14,16H,4-6,11,13,15H2,1-3H3,(H,19,21)/b9-7-,10-8+,14-12+
InChIKeyFUSIHPXPVQSRQH-RLMPMMINSA-N
XLogP3.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide?
The IUPAC name of (2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide (CID 5318940) is (2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide.
What is the SMILES notation for (2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide?
The canonical SMILES for (2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide is CCC(=O)CC/C=C\CC/C=C/C=C/C(=O)NCC(C)C.
What is the InChIKey of (2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide?
The InChIKey is FUSIHPXPVQSRQH-RLMPMMINSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-17(20)13-11-9-7-5-6-8-10-12-14-18(21)19-15-16(2)3/h7-10,12,14,16H,4-6,11,13,15H2,1-3H3,(H,19,21)/b9-7-,10-8+,14-12+.
What are the key properties of (2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide?
(2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide has a molecular weight of 291.43 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide is sourced from PubChem (CID 5318940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).