(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid

C26H29NO3 — CID 160813359

IUPAC(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid
SMILESC#CC#CCC/C=C/C=C/C(=O)NCC(C)C.C#CC#CCC/C=C/C=C/C(=O)O
InChIInChI=1S/C15H19NO.C11H10O2/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3;1-2-3-4-5-6-7-8-9-10-11(12)13/h1,9-12,14H,7-8,13H2,2-3H3,(H,16,17);1,7-10H,5-6H2,(H,12,13)/b10-9+,12-11+;8-7+,10-9+
InChIKeySEOWNBSXCTXALS-VBZPSIODSA-N
MW403.52 g/mol
LogP3.89
Rot. Bonds10

About (2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid

(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid (PubChem CID 160813359) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is (2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid.

Molecular Properties

Compound Name(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid
PubChem CID160813359
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid
SMILESC#CC#CCC/C=C/C=C/C(=O)NCC(C)C.C#CC#CCC/C=C/C=C/C(=O)O
InChIInChI=1S/C15H19NO.C11H10O2/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3;1-2-3-4-5-6-7-8-9-10-11(12)13/h1,9-12,14H,7-8,13H2,2-3H3,(H,16,17);1,7-10H,5-6H2,(H,12,13)/b10-9+,12-11+;8-7+,10-9+
InChIKeySEOWNBSXCTXALS-VBZPSIODSA-N
XLogP3.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-methylpropyl)non-2-en-6,8-diynamide
CID 101414630
N-(2-methylpropyl)dodeca-2,4-dien-8,10-diynamide
CID 71337744
(E)-N-(2-methylbutyl)non-2-en-6,8-diynamide
CID 86675571
(2E)-N-(2-methylpropyl)tetradeca-2,4,6,8,10-pentaenamide
CID 149163052
(2E,4E,6Z,8Z)-N-(2-methylpropyl)dodeca-2,4,6,8-tetraenamide
CID 175711571
dodeca-2,4-dien-8,10-diynoic acid
CID 91310253
(2E,4E,8E)-N-(2-methylpropyl)undeca-2,4,8,10-tetraenamide
CID 132536757
(2E,4E)-8-hydroxy-N-(2-methylpropyl)octa-2,4-dienamide
CID 134860994
(2E,4E)-N-(2-methylpropyl)-6-oxohepta-2,4-dienamide
CID 25195169
(E)-N-(2-methylbutyl)undec-2-en-8,10-diynamide
CID 14259836
(2E,4E)-10-hydroxy-N-(2-methylpropyl)deca-2,4-dienamide
CID 88665228
11-trimethylsilylundeca-2,4-dien-8,10-diynoic acid
CID 173038300

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid?
The IUPAC name of (2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid (CID 160813359) is (2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid.
What is the SMILES notation for (2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid?
The canonical SMILES for (2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid is C#CC#CCC/C=C/C=C/C(=O)NCC(C)C.C#CC#CCC/C=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid?
The InChIKey is SEOWNBSXCTXALS-VBZPSIODSA-N. The full InChI is InChI=1S/C15H19NO.C11H10O2/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3;1-2-3-4-5-6-7-8-9-10-11(12)13/h1,9-12,14H,7-8,13H2,2-3H3,(H,16,17);1,7-10H,5-6H2,(H,12,13)/b10-9+,12-11+;8-7+,10-9+.
What are the key properties of (2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid?
(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid has a molecular weight of 403.52 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid is sourced from PubChem (CID 160813359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).