ethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine

C13H23NO — CID 143256249

IUPACethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine
SMILESC=NC(=C)/C(=C/C(C)=C\C)OCC.CC
InChIInChI=1S/C11H17NO.C2H6/c1-6-9(3)8-11(13-7-2)10(4)12-5;1-2/h6,8H,4-5,7H2,1-3H3;1-2H3/b9-6-,11-8+;
InChIKeyOUCXROZDKYSIQJ-GTLXCDPTSA-N
MW209.33 g/mol
LogP4.11
Rot. Bonds5

About ethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine

ethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine (PubChem CID 143256249) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is ethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine.

Molecular Properties

Compound Nameethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine
PubChem CID143256249
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Nameethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine
SMILESC=NC(=C)/C(=C/C(C)=C\C)OCC.CC
InChIInChI=1S/C11H17NO.C2H6/c1-6-9(3)8-11(13-7-2)10(4)12-5;1-2/h6,8H,4-5,7H2,1-3H3;1-2H3/b9-6-,11-8+;
InChIKeyOUCXROZDKYSIQJ-GTLXCDPTSA-N
XLogP4.11
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 54.11
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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Related Compounds

ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene
CID 143447893
(3E)-3-ethoxy-5-fluoro-2-methylhexa-1,3,5-triene
CID 143876439
3,4-diethoxyhexa-2,4-diene
CID 141009141
N-[(1E,3Z)-1-fluoro-3-methylpenta-1,3-dienyl]methanimine
CID 154931880
ethyl (Z)-3-(methylideneamino)pent-3-enoate
CID 143366239
2-ethoxy-4-methylpenta-1,3-diene
CID 90130900
(4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane
CID 177040279
(3Z,5E)-5-ethoxy-3-methylhepta-1,3,5-triene
CID 131995054
ethane;2-ethoxy-3-methylbuta-1,3-diene
CID 144636668
ethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol
CID 142246390
(3Z)-5-ethoxy-2,3-dimethylhexa-1,3,5-triene
CID 143876381
(3Z,5Z)-3-ethyl-5-methylhepta-1,3,5-trien-2-ol
CID 142260565

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine?
The IUPAC name of ethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine (CID 143256249) is ethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine.
What is the SMILES notation for ethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine?
The canonical SMILES for ethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine is C=NC(=C)/C(=C/C(C)=C\C)OCC.CC.
What is the InChIKey of ethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine?
The InChIKey is OUCXROZDKYSIQJ-GTLXCDPTSA-N. The full InChI is InChI=1S/C11H17NO.C2H6/c1-6-9(3)8-11(13-7-2)10(4)12-5;1-2/h6,8H,4-5,7H2,1-3H3;1-2H3/b9-6-,11-8+;.
What are the key properties of ethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine?
ethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine has a molecular weight of 209.33 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine is sourced from PubChem (CID 143256249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).