ethane;ethene;(4E)-5-ethenyl-2,6,6-trimethylnona-2,4-diene;(E)-2-ethyl-3-[(Z)-prop-1-enyl]-2-propylhex-3-enenitrile

C36H69N — CID 177061136

IUPACethane;ethene;(4E)-5-ethenyl-2,6,6-trimethylnona-2,4-diene;(E)-2-ethyl-3-[(Z)-prop-1-enyl]-2-propylhex-3-enenitrile
SMILESC/C=C\C(=C/CC)C(C#N)(CC)CCC.C=C.C=C/C(=C\C=C(C)C)C(C)(C)CCC.CC.CC.CC
InChIInChI=1S/C14H23N.C14H24.3C2H6.C2H4/c1-5-9-13(10-6-2)14(8-4,12-15)11-7-3;1-7-11-14(5,6)13(8-2)10-9-12(3)4;4*1-2/h5,9-10H,6-8,11H2,1-4H3;8-10H,2,7,11H2,1,3-6H3;3*1-2H3;1-2H2/b9-5-,13-10+;13-10+;;;;
InChIKeyXBZYTQXROMIHGO-KGEIAYCXSA-N
MW515.96 g/mol
LogP13.39
Rot. Bonds11

About ethane;ethene;(4E)-5-ethenyl-2,6,6-trimethylnona-2,4-diene;(E)-2-ethyl-3-[(Z)-prop-1-enyl]-2-propylhex-3-enenitrile

ethane;ethene;(4E)-5-ethenyl-2,6,6-trimethylnona-2,4-diene;(E)-2-ethyl-3-[(Z)-prop-1-enyl]-2-propylhex-3-enenitrile (PubChem CID 177061136) has the molecular formula C36H69N and a molecular weight of 515.96 g/mol. Its IUPAC name is ethane;ethene;(4E)-5-ethenyl-2,6,6-trimethylnona-2,4-diene;(E)-2-ethyl-3-[(Z)-prop-1-enyl]-2-propylhex-3-enenitrile.

Molecular Properties

Compound Nameethane;ethene;(4E)-5-ethenyl-2,6,6-trimethylnona-2,4-diene;(E)-2-ethyl-3-[(Z)-prop-1-enyl]-2-propylhex-3-enenitrile
PubChem CID177061136
Molecular FormulaC36H69N
Molecular Weight515.96 g/mol
Exact Mass515.54
IUPAC Nameethane;ethene;(4E)-5-ethenyl-2,6,6-trimethylnona-2,4-diene;(E)-2-ethyl-3-[(Z)-prop-1-enyl]-2-propylhex-3-enenitrile
SMILESC/C=C\C(=C/CC)C(C#N)(CC)CCC.C=C.C=C/C(=C\C=C(C)C)C(C)(C)CCC.CC.CC.CC
InChIInChI=1S/C14H23N.C14H24.3C2H6.C2H4/c1-5-9-13(10-6-2)14(8-4,12-15)11-7-3;1-7-11-14(5,6)13(8-2)10-9-12(3)4;4*1-2/h5,9-10H,6-8,11H2,1-4H3;8-10H,2,7,11H2,1,3-6H3;3*1-2H3;1-2H2/b9-5-,13-10+;13-10+;;;;
InChIKeyXBZYTQXROMIHGO-KGEIAYCXSA-N
XLogP13.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.96
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 167457849
(3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane
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CID 143385248
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CID 156706976
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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;(4E)-5-ethenyl-2,6,6-trimethylnona-2,4-diene;(E)-2-ethyl-3-[(Z)-prop-1-enyl]-2-propylhex-3-enenitrile?
The IUPAC name of ethane;ethene;(4E)-5-ethenyl-2,6,6-trimethylnona-2,4-diene;(E)-2-ethyl-3-[(Z)-prop-1-enyl]-2-propylhex-3-enenitrile (CID 177061136) is ethane;ethene;(4E)-5-ethenyl-2,6,6-trimethylnona-2,4-diene;(E)-2-ethyl-3-[(Z)-prop-1-enyl]-2-propylhex-3-enenitrile.
What is the SMILES notation for ethane;ethene;(4E)-5-ethenyl-2,6,6-trimethylnona-2,4-diene;(E)-2-ethyl-3-[(Z)-prop-1-enyl]-2-propylhex-3-enenitrile?
The canonical SMILES for ethane;ethene;(4E)-5-ethenyl-2,6,6-trimethylnona-2,4-diene;(E)-2-ethyl-3-[(Z)-prop-1-enyl]-2-propylhex-3-enenitrile is C/C=C\C(=C/CC)C(C#N)(CC)CCC.C=C.C=C/C(=C\C=C(C)C)C(C)(C)CCC.CC.CC.CC.
What is the InChIKey of ethane;ethene;(4E)-5-ethenyl-2,6,6-trimethylnona-2,4-diene;(E)-2-ethyl-3-[(Z)-prop-1-enyl]-2-propylhex-3-enenitrile?
The InChIKey is XBZYTQXROMIHGO-KGEIAYCXSA-N. The full InChI is InChI=1S/C14H23N.C14H24.3C2H6.C2H4/c1-5-9-13(10-6-2)14(8-4,12-15)11-7-3;1-7-11-14(5,6)13(8-2)10-9-12(3)4;4*1-2/h5,9-10H,6-8,11H2,1-4H3;8-10H,2,7,11H2,1,3-6H3;3*1-2H3;1-2H2/b9-5-,13-10+;13-10+;;;;.
What are the key properties of ethane;ethene;(4E)-5-ethenyl-2,6,6-trimethylnona-2,4-diene;(E)-2-ethyl-3-[(Z)-prop-1-enyl]-2-propylhex-3-enenitrile?
ethane;ethene;(4E)-5-ethenyl-2,6,6-trimethylnona-2,4-diene;(E)-2-ethyl-3-[(Z)-prop-1-enyl]-2-propylhex-3-enenitrile has a molecular weight of 515.96 g/mol, XLogP of 13.39, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(4E)-5-ethenyl-2,6,6-trimethylnona-2,4-diene;(E)-2-ethyl-3-[(Z)-prop-1-enyl]-2-propylhex-3-enenitrile is sourced from PubChem (CID 177061136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).