ethane;N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine

C13H25NO — CID 142048675

IUPACethane;N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(\C=C/C)OC.CC.CC
InChIInChI=1S/C9H13NO.2C2H6/c1-5-7-9(11-4)8(6-2)10-3;2*1-2/h5-7H,2-3H2,1,4H3;2*1-2H3/b7-5-,9-8-;;
InChIKeyWWSWTGHHSMYWTO-GJZKZAJYSA-N
MW211.35 g/mol
LogP4.36
Rot. Bonds4

About ethane;N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine

ethane;N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine (PubChem CID 142048675) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is ethane;N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine.

Molecular Properties

Compound Nameethane;N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine
PubChem CID142048675
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Nameethane;N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(\C=C/C)OC.CC.CC
InChIInChI=1S/C9H13NO.2C2H6/c1-5-7-9(11-4)8(6-2)10-3;2*1-2/h5-7H,2-3H2,1,4H3;2*1-2H3/b7-5-,9-8-;;
InChIKeyWWSWTGHHSMYWTO-GJZKZAJYSA-N
XLogP4.36
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine?
The IUPAC name of ethane;N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine (CID 142048675) is ethane;N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine.
What is the SMILES notation for ethane;N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine?
The canonical SMILES for ethane;N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine is C=C/C(N=C)=C(\C=C/C)OC.CC.CC.
What is the InChIKey of ethane;N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine?
The InChIKey is WWSWTGHHSMYWTO-GJZKZAJYSA-N. The full InChI is InChI=1S/C9H13NO.2C2H6/c1-5-7-9(11-4)8(6-2)10-3;2*1-2/h5-7H,2-3H2,1,4H3;2*1-2H3/b7-5-,9-8-;;.
What are the key properties of ethane;N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine?
ethane;N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine has a molecular weight of 211.35 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine is sourced from PubChem (CID 142048675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).