(4R,5E)-3-(methylamino)-5-(methyliminomethyl)octa-5,7-dien-4-ol

C11H20N2O — CID 167118158

IUPAC(4R,5E)-3-(methylamino)-5-(methyliminomethyl)octa-5,7-dien-4-ol
SMILESC=C/C=C(\C=N\C)[C@@H](O)C(CC)NC
InChIInChI=1S/C11H20N2O/c1-5-7-9(8-12-3)11(14)10(6-2)13-4/h5,7-8,10-11,13-14H,1,6H2,2-4H3/b9-7+,12-8+/t10?,11-/m1/s1
InChIKeyZXCYYOGMTCZYPE-GYJLRACOSA-N
MW196.29 g/mol
LogP1.16
Rot. Bonds6

About (4R,5E)-3-(methylamino)-5-(methyliminomethyl)octa-5,7-dien-4-ol

(4R,5E)-3-(methylamino)-5-(methyliminomethyl)octa-5,7-dien-4-ol (PubChem CID 167118158) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (4R,5E)-3-(methylamino)-5-(methyliminomethyl)octa-5,7-dien-4-ol.

Molecular Properties

Compound Name(4R,5E)-3-(methylamino)-5-(methyliminomethyl)octa-5,7-dien-4-ol
PubChem CID167118158
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(4R,5E)-3-(methylamino)-5-(methyliminomethyl)octa-5,7-dien-4-ol
SMILESC=C/C=C(\C=N\C)[C@@H](O)C(CC)NC
InChIInChI=1S/C11H20N2O/c1-5-7-9(8-12-3)11(14)10(6-2)13-4/h5,7-8,10-11,13-14H,1,6H2,2-4H3/b9-7+,12-8+/t10?,11-/m1/s1
InChIKeyZXCYYOGMTCZYPE-GYJLRACOSA-N
XLogP1.16
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (4R,5E)-3-(methylamino)-5-(methyliminomethyl)octa-5,7-dien-4-ol?
The IUPAC name of (4R,5E)-3-(methylamino)-5-(methyliminomethyl)octa-5,7-dien-4-ol (CID 167118158) is (4R,5E)-3-(methylamino)-5-(methyliminomethyl)octa-5,7-dien-4-ol.
What is the SMILES notation for (4R,5E)-3-(methylamino)-5-(methyliminomethyl)octa-5,7-dien-4-ol?
The canonical SMILES for (4R,5E)-3-(methylamino)-5-(methyliminomethyl)octa-5,7-dien-4-ol is C=C/C=C(\C=N\C)[C@@H](O)C(CC)NC.
What is the InChIKey of (4R,5E)-3-(methylamino)-5-(methyliminomethyl)octa-5,7-dien-4-ol?
The InChIKey is ZXCYYOGMTCZYPE-GYJLRACOSA-N. The full InChI is InChI=1S/C11H20N2O/c1-5-7-9(8-12-3)11(14)10(6-2)13-4/h5,7-8,10-11,13-14H,1,6H2,2-4H3/b9-7+,12-8+/t10?,11-/m1/s1.
What are the key properties of (4R,5E)-3-(methylamino)-5-(methyliminomethyl)octa-5,7-dien-4-ol?
(4R,5E)-3-(methylamino)-5-(methyliminomethyl)octa-5,7-dien-4-ol has a molecular weight of 196.29 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5E)-3-(methylamino)-5-(methyliminomethyl)octa-5,7-dien-4-ol is sourced from PubChem (CID 167118158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).