ethane;(3E,5E)-6-methoxyhepta-1,3,5-trien-4-amine

C12H25NO — CID 142106451

IUPACethane;(3E,5E)-6-methoxyhepta-1,3,5-trien-4-amine
SMILESC=C/C=C(N)\C=C(/C)OC.CC.CC
InChIInChI=1S/C8H13NO.2C2H6/c1-4-5-8(9)6-7(2)10-3;2*1-2/h4-6H,1,9H2,2-3H3;2*1-2H3/b7-6+,8-5+;;
InChIKeyGLDLSOBVKYKQOG-JQDYITMPSA-N
MW199.34 g/mol
LogP3.62
Rot. Bonds3

About ethane;(3E,5E)-6-methoxyhepta-1,3,5-trien-4-amine

ethane;(3E,5E)-6-methoxyhepta-1,3,5-trien-4-amine (PubChem CID 142106451) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is ethane;(3E,5E)-6-methoxyhepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Nameethane;(3E,5E)-6-methoxyhepta-1,3,5-trien-4-amine
PubChem CID142106451
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Nameethane;(3E,5E)-6-methoxyhepta-1,3,5-trien-4-amine
SMILESC=C/C=C(N)\C=C(/C)OC.CC.CC
InChIInChI=1S/C8H13NO.2C2H6/c1-4-5-8(9)6-7(2)10-3;2*1-2/h4-6H,1,9H2,2-3H3;2*1-2H3/b7-6+,8-5+;;
InChIKeyGLDLSOBVKYKQOG-JQDYITMPSA-N
XLogP3.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 53.62
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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Related Compounds

[(2Z,4Z,6Z)-3-aminoocta-2,4,6-trien-2-yl] hypofluorite
CID 141790269
(1E,3E,5Z)-1-methoxyhepta-1,3,5-trien-3-amine
CID 88590096
(3E,5E)-6-methoxyhepta-1,3,5-trien-3-amine
CID 88997185
(1E,3E)-1-methoxyhexa-1,3,5-triene-1,3,5-triamine
CID 89010016
(1Z,3Z)-1-methoxyhexa-1,3,5-triene-1,2-diamine
CID 89198794
(2E,4E)-5-[[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]amino]hepta-2,4,6-trien-2-ol
CID 89835960
(3E,5E)-5-methoxyhepta-1,3,5-trien-3-amine
CID 118085791
(2E,4E,6Z)-4-methoxyocta-2,4,6-trien-2-amine
CID 129115465
(2E,4E)-5-methoxyhexa-2,4-dien-2-amine
CID 130240317
(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-amine
CID 138484838
(1E,3E,5E)-1,6-dimethoxyhepta-1,3,5-trien-3-amine
CID 138710975
(6E,8E,10E)-11-methyl-1,5-dioxacycloundeca-6,8,10-trien-8-amine
CID 138711486

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5E)-6-methoxyhepta-1,3,5-trien-4-amine?
The IUPAC name of ethane;(3E,5E)-6-methoxyhepta-1,3,5-trien-4-amine (CID 142106451) is ethane;(3E,5E)-6-methoxyhepta-1,3,5-trien-4-amine.
What is the SMILES notation for ethane;(3E,5E)-6-methoxyhepta-1,3,5-trien-4-amine?
The canonical SMILES for ethane;(3E,5E)-6-methoxyhepta-1,3,5-trien-4-amine is C=C/C=C(N)\C=C(/C)OC.CC.CC.
What is the InChIKey of ethane;(3E,5E)-6-methoxyhepta-1,3,5-trien-4-amine?
The InChIKey is GLDLSOBVKYKQOG-JQDYITMPSA-N. The full InChI is InChI=1S/C8H13NO.2C2H6/c1-4-5-8(9)6-7(2)10-3;2*1-2/h4-6H,1,9H2,2-3H3;2*1-2H3/b7-6+,8-5+;;.
What are the key properties of ethane;(3E,5E)-6-methoxyhepta-1,3,5-trien-4-amine?
ethane;(3E,5E)-6-methoxyhepta-1,3,5-trien-4-amine has a molecular weight of 199.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5E)-6-methoxyhepta-1,3,5-trien-4-amine is sourced from PubChem (CID 142106451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).