hepta-1,3,5-triyne;hexa-1,3,5-triyne;(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide;(3E,7Z,9E)-undeca-3,7,9-trien-2-one

C38H45NO2 — CID 160629339

IUPAChepta-1,3,5-triyne;hexa-1,3,5-triyne;(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide;(3E,7Z,9E)-undeca-3,7,9-trien-2-one
SMILESC#CC#CC#C.C#CC#CC#CC.C/C=C/C=C\CC/C=C/C(=O)NCC(C)C.C/C=C/C=C\CC/C=C/C(C)=O
InChIInChI=1S/C14H23NO.C11H16O.C7H4.C6H2/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3;1-3-4-5-6-7-8-9-10-11(2)12;1-3-5-7-6-4-2;1-3-5-6-4-2/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,15,16);3-6,9-10H,7-8H2,1-2H3;1H,2H3;1-2H/b5-4+,7-6-,11-10+;4-3+,6-5-,10-9+;;
InChIKeyRHSIUVNPRQUAKH-PECJJWSVSA-N
MW547.78 g/mol
LogP7.17
Rot. Bonds12

About hepta-1,3,5-triyne;hexa-1,3,5-triyne;(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide;(3E,7Z,9E)-undeca-3,7,9-trien-2-one

hepta-1,3,5-triyne;hexa-1,3,5-triyne;(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide;(3E,7Z,9E)-undeca-3,7,9-trien-2-one (PubChem CID 160629339) has the molecular formula C38H45NO2 and a molecular weight of 547.78 g/mol. Its IUPAC name is hepta-1,3,5-triyne;hexa-1,3,5-triyne;(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide;(3E,7Z,9E)-undeca-3,7,9-trien-2-one.

Molecular Properties

Compound Namehepta-1,3,5-triyne;hexa-1,3,5-triyne;(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide;(3E,7Z,9E)-undeca-3,7,9-trien-2-one
PubChem CID160629339
Molecular FormulaC38H45NO2
Molecular Weight547.78 g/mol
Exact Mass547.35
IUPAC Namehepta-1,3,5-triyne;hexa-1,3,5-triyne;(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide;(3E,7Z,9E)-undeca-3,7,9-trien-2-one
SMILESC#CC#CC#C.C#CC#CC#CC.C/C=C/C=C\CC/C=C/C(=O)NCC(C)C.C/C=C/C=C\CC/C=C/C(C)=O
InChIInChI=1S/C14H23NO.C11H16O.C7H4.C6H2/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3;1-3-4-5-6-7-8-9-10-11(2)12;1-3-5-7-6-4-2;1-3-5-6-4-2/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,15,16);3-6,9-10H,7-8H2,1-2H3;1H,2H3;1-2H/b5-4+,7-6-,11-10+;4-3+,6-5-,10-9+;;
InChIKeyRHSIUVNPRQUAKH-PECJJWSVSA-N
XLogP7.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.78
LogP ≤ 57.17
H-Bond Donors ≤ 51
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'}

Analyze hepta-1,3,5-triyne;hexa-1,3,5-triyne;(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide;(3E,7Z,9E)-undeca-3,7,9-trien-2-one with MolForge

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Related Compounds

(2E,7Z,9E)-N-(2-methylpropyl)undeca-2,7,9-trienamide
CID 10776149
(E)-N-(2-methylpropyl)non-2-en-6,8-diynamide
CID 101414630
N-(2-methylpropyl)dodeca-2,4-dien-8,10-diynamide
CID 71337744
(2E,9E)-N-(2-methylpropyl)hexadeca-2,9-dien-12,14-diynamide
CID 14259841
(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide;(2E,4E)-undeca-2,4-dien-8,10-diynoic acid
CID 160813359
(2E,6E,8E)-N-propan-2-yldeca-2,6,8-trienamide
CID 87311173
(2E,4E)-N-(2-methylpropyl)-6-oxohepta-2,4-dienamide
CID 25195169
(2E,4E,8E)-N-(2-methylpropyl)undeca-2,4,8,10-tetraenamide
CID 132536757
(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
N-(2-methylpropyl)dodeca-2,8-dienamide
CID 78385027

Frequently Asked Questions

What is the IUPAC name of hepta-1,3,5-triyne;hexa-1,3,5-triyne;(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide;(3E,7Z,9E)-undeca-3,7,9-trien-2-one?
The IUPAC name of hepta-1,3,5-triyne;hexa-1,3,5-triyne;(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide;(3E,7Z,9E)-undeca-3,7,9-trien-2-one (CID 160629339) is hepta-1,3,5-triyne;hexa-1,3,5-triyne;(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide;(3E,7Z,9E)-undeca-3,7,9-trien-2-one.
What is the SMILES notation for hepta-1,3,5-triyne;hexa-1,3,5-triyne;(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide;(3E,7Z,9E)-undeca-3,7,9-trien-2-one?
The canonical SMILES for hepta-1,3,5-triyne;hexa-1,3,5-triyne;(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide;(3E,7Z,9E)-undeca-3,7,9-trien-2-one is C#CC#CC#C.C#CC#CC#CC.C/C=C/C=C\CC/C=C/C(=O)NCC(C)C.C/C=C/C=C\CC/C=C/C(C)=O.
What is the InChIKey of hepta-1,3,5-triyne;hexa-1,3,5-triyne;(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide;(3E,7Z,9E)-undeca-3,7,9-trien-2-one?
The InChIKey is RHSIUVNPRQUAKH-PECJJWSVSA-N. The full InChI is InChI=1S/C14H23NO.C11H16O.C7H4.C6H2/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3;1-3-4-5-6-7-8-9-10-11(2)12;1-3-5-7-6-4-2;1-3-5-6-4-2/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,15,16);3-6,9-10H,7-8H2,1-2H3;1H,2H3;1-2H/b5-4+,7-6-,11-10+;4-3+,6-5-,10-9+;;.
What are the key properties of hepta-1,3,5-triyne;hexa-1,3,5-triyne;(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide;(3E,7Z,9E)-undeca-3,7,9-trien-2-one?
hepta-1,3,5-triyne;hexa-1,3,5-triyne;(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide;(3E,7Z,9E)-undeca-3,7,9-trien-2-one has a molecular weight of 547.78 g/mol, XLogP of 7.17, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,3,5-triyne;hexa-1,3,5-triyne;(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide;(3E,7Z,9E)-undeca-3,7,9-trien-2-one is sourced from PubChem (CID 160629339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).