ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;N-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methoxy-2-methylpropanamide;propane

C28H55NO2 — CID 144540825

IUPACethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;N-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methoxy-2-methylpropanamide;propane
SMILESC/C=C\C(=C/C)CNC(=O)C(C)COC.C=C/C=C(\C=C/C)CC.CC.CC.CCC
InChIInChI=1S/C12H21NO2.C9H14.C3H8.2C2H6/c1-5-7-11(6-2)8-13-12(14)10(3)9-15-4;1-4-7-9(6-3)8-5-2;1-3-2;2*1-2/h5-7,10H,8-9H2,1-4H3,(H,13,14);4-5,7-8H,1,6H2,2-3H3;3H2,1-2H3;2*1-2H3/b7-5-,11-6+;8-5-,9-7-;;;
InChIKeyWDNRJUQAOQKDDI-DTSCXMJOSA-N
MW437.75 g/mol
LogP8.46
Rot. Bonds9

About ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;N-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methoxy-2-methylpropanamide;propane

ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;N-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methoxy-2-methylpropanamide;propane (PubChem CID 144540825) has the molecular formula C28H55NO2 and a molecular weight of 437.75 g/mol. Its IUPAC name is ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;N-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methoxy-2-methylpropanamide;propane.

Molecular Properties

Compound Nameethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;N-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methoxy-2-methylpropanamide;propane
PubChem CID144540825
Molecular FormulaC28H55NO2
Molecular Weight437.75 g/mol
Exact Mass437.42
IUPAC Nameethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;N-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methoxy-2-methylpropanamide;propane
SMILESC/C=C\C(=C/C)CNC(=O)C(C)COC.C=C/C=C(\C=C/C)CC.CC.CC.CCC
InChIInChI=1S/C12H21NO2.C9H14.C3H8.2C2H6/c1-5-7-11(6-2)8-13-12(14)10(3)9-15-4;1-4-7-9(6-3)8-5-2;1-3-2;2*1-2/h5-7,10H,8-9H2,1-4H3,(H,13,14);4-5,7-8H,1,6H2,2-3H3;3H2,1-2H3;2*1-2H3/b7-5-,11-6+;8-5-,9-7-;;;
InChIKeyWDNRJUQAOQKDDI-DTSCXMJOSA-N
XLogP8.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.75
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;N-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methoxy-2-methylpropanamide;propane?
The IUPAC name of ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;N-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methoxy-2-methylpropanamide;propane (CID 144540825) is ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;N-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methoxy-2-methylpropanamide;propane.
What is the SMILES notation for ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;N-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methoxy-2-methylpropanamide;propane?
The canonical SMILES for ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;N-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methoxy-2-methylpropanamide;propane is C/C=C\C(=C/C)CNC(=O)C(C)COC.C=C/C=C(\C=C/C)CC.CC.CC.CCC.
What is the InChIKey of ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;N-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methoxy-2-methylpropanamide;propane?
The InChIKey is WDNRJUQAOQKDDI-DTSCXMJOSA-N. The full InChI is InChI=1S/C12H21NO2.C9H14.C3H8.2C2H6/c1-5-7-11(6-2)8-13-12(14)10(3)9-15-4;1-4-7-9(6-3)8-5-2;1-3-2;2*1-2/h5-7,10H,8-9H2,1-4H3,(H,13,14);4-5,7-8H,1,6H2,2-3H3;3H2,1-2H3;2*1-2H3/b7-5-,11-6+;8-5-,9-7-;;;.
What are the key properties of ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;N-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methoxy-2-methylpropanamide;propane?
ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;N-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methoxy-2-methylpropanamide;propane has a molecular weight of 437.75 g/mol, XLogP of 8.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5Z)-4-ethylhepta-1,3,5-triene;N-[(Z,2E)-2-ethylidenepent-3-enyl]-3-methoxy-2-methylpropanamide;propane is sourced from PubChem (CID 144540825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).