(1E,3Z,5E)-3,6-dimethoxyocta-1,3,5-triene-1,4-diamine

C10H18N2O2 — CID 142234674

IUPAC(1E,3Z,5E)-3,6-dimethoxyocta-1,3,5-triene-1,4-diamine
SMILESCC/C(=C\C(N)=C(/C=C/N)OC)OC
InChIInChI=1S/C10H18N2O2/c1-4-8(13-2)7-9(12)10(14-3)5-6-11/h5-7H,4,11-12H2,1-3H3/b6-5+,8-7+,10-9-
InChIKeyNKHONDXEDVDNAE-WPOADVJFSA-N
MW198.27 g/mol
LogP1.22
Rot. Bonds5

About (1E,3Z,5E)-3,6-dimethoxyocta-1,3,5-triene-1,4-diamine

(1E,3Z,5E)-3,6-dimethoxyocta-1,3,5-triene-1,4-diamine (PubChem CID 142234674) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (1E,3Z,5E)-3,6-dimethoxyocta-1,3,5-triene-1,4-diamine.

Molecular Properties

Compound Name(1E,3Z,5E)-3,6-dimethoxyocta-1,3,5-triene-1,4-diamine
PubChem CID142234674
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name(1E,3Z,5E)-3,6-dimethoxyocta-1,3,5-triene-1,4-diamine
SMILESCC/C(=C\C(N)=C(/C=C/N)OC)OC
InChIInChI=1S/C10H18N2O2/c1-4-8(13-2)7-9(12)10(14-3)5-6-11/h5-7H,4,11-12H2,1-3H3/b6-5+,8-7+,10-9-
InChIKeyNKHONDXEDVDNAE-WPOADVJFSA-N
XLogP1.22
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1E,3Z,5E)-3,6-dimethoxyocta-1,3,5-triene-1,4-diamine?
The IUPAC name of (1E,3Z,5E)-3,6-dimethoxyocta-1,3,5-triene-1,4-diamine (CID 142234674) is (1E,3Z,5E)-3,6-dimethoxyocta-1,3,5-triene-1,4-diamine.
What is the SMILES notation for (1E,3Z,5E)-3,6-dimethoxyocta-1,3,5-triene-1,4-diamine?
The canonical SMILES for (1E,3Z,5E)-3,6-dimethoxyocta-1,3,5-triene-1,4-diamine is CC/C(=C\C(N)=C(/C=C/N)OC)OC.
What is the InChIKey of (1E,3Z,5E)-3,6-dimethoxyocta-1,3,5-triene-1,4-diamine?
The InChIKey is NKHONDXEDVDNAE-WPOADVJFSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-4-8(13-2)7-9(12)10(14-3)5-6-11/h5-7H,4,11-12H2,1-3H3/b6-5+,8-7+,10-9-.
What are the key properties of (1E,3Z,5E)-3,6-dimethoxyocta-1,3,5-triene-1,4-diamine?
(1E,3Z,5E)-3,6-dimethoxyocta-1,3,5-triene-1,4-diamine has a molecular weight of 198.27 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5E)-3,6-dimethoxyocta-1,3,5-triene-1,4-diamine is sourced from PubChem (CID 142234674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).