ethane;N-[(3E)-4-methoxy-2-methylhexa-3,5-dien-3-yl]methanimine

C11H21NO — CID 162378476

IUPACethane;N-[(3E)-4-methoxy-2-methylhexa-3,5-dien-3-yl]methanimine
SMILESC=C/C(OC)=C(\N=C)C(C)C.CC
InChIInChI=1S/C9H15NO.C2H6/c1-6-8(11-5)9(10-4)7(2)3;1-2/h6-7H,1,4H2,2-3,5H3;1-2H3/b9-8+;
InChIKeyKNAQVSFKRXHOMN-HRNDJLQDSA-N
MW183.29 g/mol
LogP3.41
Rot. Bonds4

About ethane;N-[(3E)-4-methoxy-2-methylhexa-3,5-dien-3-yl]methanimine

ethane;N-[(3E)-4-methoxy-2-methylhexa-3,5-dien-3-yl]methanimine (PubChem CID 162378476) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is ethane;N-[(3E)-4-methoxy-2-methylhexa-3,5-dien-3-yl]methanimine.

Molecular Properties

Compound Nameethane;N-[(3E)-4-methoxy-2-methylhexa-3,5-dien-3-yl]methanimine
PubChem CID162378476
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Nameethane;N-[(3E)-4-methoxy-2-methylhexa-3,5-dien-3-yl]methanimine
SMILESC=C/C(OC)=C(\N=C)C(C)C.CC
InChIInChI=1S/C9H15NO.C2H6/c1-6-8(11-5)9(10-4)7(2)3;1-2/h6-7H,1,4H2,2-3,5H3;1-2H3/b9-8+;
InChIKeyKNAQVSFKRXHOMN-HRNDJLQDSA-N
XLogP3.41
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 53.41
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)-4-methoxy-2-methylhexa-3,5-dien-3-yl]methanimine?
The IUPAC name of ethane;N-[(3E)-4-methoxy-2-methylhexa-3,5-dien-3-yl]methanimine (CID 162378476) is ethane;N-[(3E)-4-methoxy-2-methylhexa-3,5-dien-3-yl]methanimine.
What is the SMILES notation for ethane;N-[(3E)-4-methoxy-2-methylhexa-3,5-dien-3-yl]methanimine?
The canonical SMILES for ethane;N-[(3E)-4-methoxy-2-methylhexa-3,5-dien-3-yl]methanimine is C=C/C(OC)=C(\N=C)C(C)C.CC.
What is the InChIKey of ethane;N-[(3E)-4-methoxy-2-methylhexa-3,5-dien-3-yl]methanimine?
The InChIKey is KNAQVSFKRXHOMN-HRNDJLQDSA-N. The full InChI is InChI=1S/C9H15NO.C2H6/c1-6-8(11-5)9(10-4)7(2)3;1-2/h6-7H,1,4H2,2-3,5H3;1-2H3/b9-8+;.
What are the key properties of ethane;N-[(3E)-4-methoxy-2-methylhexa-3,5-dien-3-yl]methanimine?
ethane;N-[(3E)-4-methoxy-2-methylhexa-3,5-dien-3-yl]methanimine has a molecular weight of 183.29 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3E)-4-methoxy-2-methylhexa-3,5-dien-3-yl]methanimine is sourced from PubChem (CID 162378476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).