acetylene;(4E,6Z)-N-[(3Z,5Z)-3-[(Z)-but-1-enyl]-4-ethylhepta-3,5-dien-2-yl]-4-methyl-8-(trifluoromethyl)nona-4,6,8-trienamide

C26H36F3NO — CID 145481802

IUPACacetylene;(4E,6Z)-N-[(3Z,5Z)-3-[(Z)-but-1-enyl]-4-ethylhepta-3,5-dien-2-yl]-4-methyl-8-(trifluoromethyl)nona-4,6,8-trienamide
SMILESC#C.C=C(/C=C\C=C(/C)CCC(=O)NC(C)C(/C=C\CC)=C(\C=C/C)CC)C(F)(F)F
InChIInChI=1S/C24H34F3NO.C2H2/c1-7-10-15-22(21(9-3)12-8-2)20(6)28-23(29)17-16-18(4)13-11-14-19(5)24(25,26)27;1-2/h8,10-15,20H,5,7,9,16-17H2,1-4,6H3,(H,28,29);1-2H/b12-8-,14-11-,15-10-,18-13+,22-21-;
InChIKeyYSZLRVSJYGXSFP-BHSUIQBKSA-N
MW435.57 g/mol
LogP7.39
Rot. Bonds11

About acetylene;(4E,6Z)-N-[(3Z,5Z)-3-[(Z)-but-1-enyl]-4-ethylhepta-3,5-dien-2-yl]-4-methyl-8-(trifluoromethyl)nona-4,6,8-trienamide

acetylene;(4E,6Z)-N-[(3Z,5Z)-3-[(Z)-but-1-enyl]-4-ethylhepta-3,5-dien-2-yl]-4-methyl-8-(trifluoromethyl)nona-4,6,8-trienamide (PubChem CID 145481802) has the molecular formula C26H36F3NO and a molecular weight of 435.57 g/mol. Its IUPAC name is acetylene;(4E,6Z)-N-[(3Z,5Z)-3-[(Z)-but-1-enyl]-4-ethylhepta-3,5-dien-2-yl]-4-methyl-8-(trifluoromethyl)nona-4,6,8-trienamide.

Molecular Properties

Compound Nameacetylene;(4E,6Z)-N-[(3Z,5Z)-3-[(Z)-but-1-enyl]-4-ethylhepta-3,5-dien-2-yl]-4-methyl-8-(trifluoromethyl)nona-4,6,8-trienamide
PubChem CID145481802
Molecular FormulaC26H36F3NO
Molecular Weight435.57 g/mol
Exact Mass435.27
IUPAC Nameacetylene;(4E,6Z)-N-[(3Z,5Z)-3-[(Z)-but-1-enyl]-4-ethylhepta-3,5-dien-2-yl]-4-methyl-8-(trifluoromethyl)nona-4,6,8-trienamide
SMILESC#C.C=C(/C=C\C=C(/C)CCC(=O)NC(C)C(/C=C\CC)=C(\C=C/C)CC)C(F)(F)F
InChIInChI=1S/C24H34F3NO.C2H2/c1-7-10-15-22(21(9-3)12-8-2)20(6)28-23(29)17-16-18(4)13-11-14-19(5)24(25,26)27;1-2/h8,10-15,20H,5,7,9,16-17H2,1-4,6H3,(H,28,29);1-2H/b12-8-,14-11-,15-10-,18-13+,22-21-;
InChIKeyYSZLRVSJYGXSFP-BHSUIQBKSA-N
XLogP7.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;(4E,6Z)-N-[(3Z,5Z)-3-[(Z)-but-1-enyl]-4-ethylhepta-3,5-dien-2-yl]-4-methyl-8-(trifluoromethyl)nona-4,6,8-trienamide?
The IUPAC name of acetylene;(4E,6Z)-N-[(3Z,5Z)-3-[(Z)-but-1-enyl]-4-ethylhepta-3,5-dien-2-yl]-4-methyl-8-(trifluoromethyl)nona-4,6,8-trienamide (CID 145481802) is acetylene;(4E,6Z)-N-[(3Z,5Z)-3-[(Z)-but-1-enyl]-4-ethylhepta-3,5-dien-2-yl]-4-methyl-8-(trifluoromethyl)nona-4,6,8-trienamide.
What is the SMILES notation for acetylene;(4E,6Z)-N-[(3Z,5Z)-3-[(Z)-but-1-enyl]-4-ethylhepta-3,5-dien-2-yl]-4-methyl-8-(trifluoromethyl)nona-4,6,8-trienamide?
The canonical SMILES for acetylene;(4E,6Z)-N-[(3Z,5Z)-3-[(Z)-but-1-enyl]-4-ethylhepta-3,5-dien-2-yl]-4-methyl-8-(trifluoromethyl)nona-4,6,8-trienamide is C#C.C=C(/C=C\C=C(/C)CCC(=O)NC(C)C(/C=C\CC)=C(\C=C/C)CC)C(F)(F)F.
What is the InChIKey of acetylene;(4E,6Z)-N-[(3Z,5Z)-3-[(Z)-but-1-enyl]-4-ethylhepta-3,5-dien-2-yl]-4-methyl-8-(trifluoromethyl)nona-4,6,8-trienamide?
The InChIKey is YSZLRVSJYGXSFP-BHSUIQBKSA-N. The full InChI is InChI=1S/C24H34F3NO.C2H2/c1-7-10-15-22(21(9-3)12-8-2)20(6)28-23(29)17-16-18(4)13-11-14-19(5)24(25,26)27;1-2/h8,10-15,20H,5,7,9,16-17H2,1-4,6H3,(H,28,29);1-2H/b12-8-,14-11-,15-10-,18-13+,22-21-;.
What are the key properties of acetylene;(4E,6Z)-N-[(3Z,5Z)-3-[(Z)-but-1-enyl]-4-ethylhepta-3,5-dien-2-yl]-4-methyl-8-(trifluoromethyl)nona-4,6,8-trienamide?
acetylene;(4E,6Z)-N-[(3Z,5Z)-3-[(Z)-but-1-enyl]-4-ethylhepta-3,5-dien-2-yl]-4-methyl-8-(trifluoromethyl)nona-4,6,8-trienamide has a molecular weight of 435.57 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(4E,6Z)-N-[(3Z,5Z)-3-[(Z)-but-1-enyl]-4-ethylhepta-3,5-dien-2-yl]-4-methyl-8-(trifluoromethyl)nona-4,6,8-trienamide is sourced from PubChem (CID 145481802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).