(4E)-6-methylidene-3-(methyliminomethyl)octa-4,7-dien-2-ol

C11H17NO — CID 123803446

IUPAC(4E)-6-methylidene-3-(methyliminomethyl)octa-4,7-dien-2-ol
SMILESC=CC(=C)/C=C/C(/C=N/C)C(C)O
InChIInChI=1S/C11H17NO/c1-5-9(2)6-7-11(8-12-4)10(3)13/h5-8,10-11,13H,1-2H2,3-4H3/b7-6+,12-8+
InChIKeyQJAIWIBFHYTQJR-ZYUHXDNHSA-N
MW179.26 g/mol
LogP1.98
Rot. Bonds5

About (4E)-6-methylidene-3-(methyliminomethyl)octa-4,7-dien-2-ol

(4E)-6-methylidene-3-(methyliminomethyl)octa-4,7-dien-2-ol (PubChem CID 123803446) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (4E)-6-methylidene-3-(methyliminomethyl)octa-4,7-dien-2-ol.

Molecular Properties

Compound Name(4E)-6-methylidene-3-(methyliminomethyl)octa-4,7-dien-2-ol
PubChem CID123803446
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(4E)-6-methylidene-3-(methyliminomethyl)octa-4,7-dien-2-ol
SMILESC=CC(=C)/C=C/C(/C=N/C)C(C)O
InChIInChI=1S/C11H17NO/c1-5-9(2)6-7-11(8-12-4)10(3)13/h5-8,10-11,13H,1-2H2,3-4H3/b7-6+,12-8+
InChIKeyQJAIWIBFHYTQJR-ZYUHXDNHSA-N
XLogP1.98
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4E)-6-methylidene-3-(methyliminomethyl)octa-4,7-dien-2-ol?
The IUPAC name of (4E)-6-methylidene-3-(methyliminomethyl)octa-4,7-dien-2-ol (CID 123803446) is (4E)-6-methylidene-3-(methyliminomethyl)octa-4,7-dien-2-ol.
What is the SMILES notation for (4E)-6-methylidene-3-(methyliminomethyl)octa-4,7-dien-2-ol?
The canonical SMILES for (4E)-6-methylidene-3-(methyliminomethyl)octa-4,7-dien-2-ol is C=CC(=C)/C=C/C(/C=N/C)C(C)O.
What is the InChIKey of (4E)-6-methylidene-3-(methyliminomethyl)octa-4,7-dien-2-ol?
The InChIKey is QJAIWIBFHYTQJR-ZYUHXDNHSA-N. The full InChI is InChI=1S/C11H17NO/c1-5-9(2)6-7-11(8-12-4)10(3)13/h5-8,10-11,13H,1-2H2,3-4H3/b7-6+,12-8+.
What are the key properties of (4E)-6-methylidene-3-(methyliminomethyl)octa-4,7-dien-2-ol?
(4E)-6-methylidene-3-(methyliminomethyl)octa-4,7-dien-2-ol has a molecular weight of 179.26 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-6-methylidene-3-(methyliminomethyl)octa-4,7-dien-2-ol is sourced from PubChem (CID 123803446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).