ethane;(3Z)-5-methoxyhexa-1,3,5-trien-2-amine

C9H17NO — CID 143073086

IUPACethane;(3Z)-5-methoxyhexa-1,3,5-trien-2-amine
SMILESC=C(N)/C=C\C(=C)OC.CC
InChIInChI=1S/C7H11NO.C2H6/c1-6(8)4-5-7(2)9-3;1-2/h4-5H,1-2,8H2,3H3;1-2H3/b5-4-;
InChIKeyGSRSOIBIAVKNEL-MKWAYWHRSA-N
MW155.24 g/mol
LogP2.20
Rot. Bonds3

About ethane;(3Z)-5-methoxyhexa-1,3,5-trien-2-amine

ethane;(3Z)-5-methoxyhexa-1,3,5-trien-2-amine (PubChem CID 143073086) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is ethane;(3Z)-5-methoxyhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Nameethane;(3Z)-5-methoxyhexa-1,3,5-trien-2-amine
PubChem CID143073086
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Nameethane;(3Z)-5-methoxyhexa-1,3,5-trien-2-amine
SMILESC=C(N)/C=C\C(=C)OC.CC
InChIInChI=1S/C7H11NO.C2H6/c1-6(8)4-5-7(2)9-3;1-2/h4-5H,1-2,8H2,3H3;1-2H3/b5-4-;
InChIKeyGSRSOIBIAVKNEL-MKWAYWHRSA-N
XLogP2.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-5-methoxyhexa-1,3,5-trien-2-amine?
The IUPAC name of ethane;(3Z)-5-methoxyhexa-1,3,5-trien-2-amine (CID 143073086) is ethane;(3Z)-5-methoxyhexa-1,3,5-trien-2-amine.
What is the SMILES notation for ethane;(3Z)-5-methoxyhexa-1,3,5-trien-2-amine?
The canonical SMILES for ethane;(3Z)-5-methoxyhexa-1,3,5-trien-2-amine is C=C(N)/C=C\C(=C)OC.CC.
What is the InChIKey of ethane;(3Z)-5-methoxyhexa-1,3,5-trien-2-amine?
The InChIKey is GSRSOIBIAVKNEL-MKWAYWHRSA-N. The full InChI is InChI=1S/C7H11NO.C2H6/c1-6(8)4-5-7(2)9-3;1-2/h4-5H,1-2,8H2,3H3;1-2H3/b5-4-;.
What are the key properties of ethane;(3Z)-5-methoxyhexa-1,3,5-trien-2-amine?
ethane;(3Z)-5-methoxyhexa-1,3,5-trien-2-amine has a molecular weight of 155.24 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-5-methoxyhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 143073086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).