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

C14H27NO — CID 143256253

IUPACethane;N-[(3E,5Z)-3-methoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine
SMILESC=NC(=C)/C(=C/C(C)=C\C)OC.CC.CC
InChIInChI=1S/C10H15NO.2C2H6/c1-6-8(2)7-10(12-5)9(3)11-4;2*1-2/h6-7H,3-4H2,1-2,5H3;2*1-2H3/b8-6-,10-7+;;
InChIKeyDVCBGXNCBDLOTL-UDTBOVSNSA-N
MW225.38 g/mol
LogP4.75
Rot. Bonds4

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

ethane;N-[(3E,5Z)-3-methoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine (PubChem CID 143256253) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is ethane;N-[(3E,5Z)-3-methoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine.

Molecular Properties

Compound Nameethane;N-[(3E,5Z)-3-methoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine
PubChem CID143256253
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Nameethane;N-[(3E,5Z)-3-methoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine
SMILESC=NC(=C)/C(=C/C(C)=C\C)OC.CC.CC
InChIInChI=1S/C10H15NO.2C2H6/c1-6-8(2)7-10(12-5)9(3)11-4;2*1-2/h6-7H,3-4H2,1-2,5H3;2*1-2H3/b8-6-,10-7+;;
InChIKeyDVCBGXNCBDLOTL-UDTBOVSNSA-N
XLogP4.75
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 54.75
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-[(3E,5Z)-3-methoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine?
The IUPAC name of ethane;N-[(3E,5Z)-3-methoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine (CID 143256253) is ethane;N-[(3E,5Z)-3-methoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine.
What is the SMILES notation for ethane;N-[(3E,5Z)-3-methoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine?
The canonical SMILES for ethane;N-[(3E,5Z)-3-methoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine is C=NC(=C)/C(=C/C(C)=C\C)OC.CC.CC.
What is the InChIKey of ethane;N-[(3E,5Z)-3-methoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine?
The InChIKey is DVCBGXNCBDLOTL-UDTBOVSNSA-N. The full InChI is InChI=1S/C10H15NO.2C2H6/c1-6-8(2)7-10(12-5)9(3)11-4;2*1-2/h6-7H,3-4H2,1-2,5H3;2*1-2H3/b8-6-,10-7+;;.
What are the key properties of ethane;N-[(3E,5Z)-3-methoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine?
ethane;N-[(3E,5Z)-3-methoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine has a molecular weight of 225.38 g/mol, XLogP of 4.75, 4 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-methoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine is sourced from PubChem (CID 143256253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).