(2E,5E,6Z)-5-ethylidene-4-imino-3-propoxyocta-2,6-dien-2-amine

C13H22N2O — CID 156886740

IUPAC(2E,5E,6Z)-5-ethylidene-4-imino-3-propoxyocta-2,6-dien-2-amine
SMILES[H]/N=C(C(\C=C/C)=C\C)/C(OCCC)=C(/C)N
InChIInChI=1S/C13H22N2O/c1-5-8-11(7-3)12(15)13(10(4)14)16-9-6-2/h5,7-8,15H,6,9,14H2,1-4H3/b8-5-,11-7+,13-10+,15-12+
InChIKeyGDRVQQQZBDVYHH-MRXLDZDSSA-N
MW222.33 g/mol
LogP3.15
Rot. Bonds6

About (2E,5E,6Z)-5-ethylidene-4-imino-3-propoxyocta-2,6-dien-2-amine

(2E,5E,6Z)-5-ethylidene-4-imino-3-propoxyocta-2,6-dien-2-amine (PubChem CID 156886740) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (2E,5E,6Z)-5-ethylidene-4-imino-3-propoxyocta-2,6-dien-2-amine.

Molecular Properties

Compound Name(2E,5E,6Z)-5-ethylidene-4-imino-3-propoxyocta-2,6-dien-2-amine
PubChem CID156886740
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(2E,5E,6Z)-5-ethylidene-4-imino-3-propoxyocta-2,6-dien-2-amine
SMILES[H]/N=C(C(\C=C/C)=C\C)/C(OCCC)=C(/C)N
InChIInChI=1S/C13H22N2O/c1-5-8-11(7-3)12(15)13(10(4)14)16-9-6-2/h5,7-8,15H,6,9,14H2,1-4H3/b8-5-,11-7+,13-10+,15-12+
InChIKeyGDRVQQQZBDVYHH-MRXLDZDSSA-N
XLogP3.15
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2E,5E,6Z)-5-ethylidene-4-imino-3-propoxyocta-2,6-dien-2-amine?
The IUPAC name of (2E,5E,6Z)-5-ethylidene-4-imino-3-propoxyocta-2,6-dien-2-amine (CID 156886740) is (2E,5E,6Z)-5-ethylidene-4-imino-3-propoxyocta-2,6-dien-2-amine.
What is the SMILES notation for (2E,5E,6Z)-5-ethylidene-4-imino-3-propoxyocta-2,6-dien-2-amine?
The canonical SMILES for (2E,5E,6Z)-5-ethylidene-4-imino-3-propoxyocta-2,6-dien-2-amine is [H]/N=C(C(\C=C/C)=C\C)/C(OCCC)=C(/C)N.
What is the InChIKey of (2E,5E,6Z)-5-ethylidene-4-imino-3-propoxyocta-2,6-dien-2-amine?
The InChIKey is GDRVQQQZBDVYHH-MRXLDZDSSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-8-11(7-3)12(15)13(10(4)14)16-9-6-2/h5,7-8,15H,6,9,14H2,1-4H3/b8-5-,11-7+,13-10+,15-12+.
What are the key properties of (2E,5E,6Z)-5-ethylidene-4-imino-3-propoxyocta-2,6-dien-2-amine?
(2E,5E,6Z)-5-ethylidene-4-imino-3-propoxyocta-2,6-dien-2-amine has a molecular weight of 222.33 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E,6Z)-5-ethylidene-4-imino-3-propoxyocta-2,6-dien-2-amine is sourced from PubChem (CID 156886740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).