(4E,6Z)-5-(methylamino)-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-1-ol

C12H19NO — CID 146551243

IUPAC(4E,6Z)-5-(methylamino)-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-1-ol
SMILESC/C=C\C(CC=CO)=C(/C=C\C)NC
InChIInChI=1S/C12H19NO/c1-4-7-11(9-6-10-14)12(13-3)8-5-2/h4-8,10,13-14H,9H2,1-3H3/b7-4-,8-5-,10-6?,12-11-
InChIKeyCWKGFHGJDWYZIR-GDLWYMCDSA-N
MW193.29 g/mol
LogP3.07
Rot. Bonds5

About (4E,6Z)-5-(methylamino)-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-1-ol

(4E,6Z)-5-(methylamino)-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-1-ol (PubChem CID 146551243) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (4E,6Z)-5-(methylamino)-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-1-ol.

Molecular Properties

Compound Name(4E,6Z)-5-(methylamino)-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-1-ol
PubChem CID146551243
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(4E,6Z)-5-(methylamino)-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-1-ol
SMILESC/C=C\C(CC=CO)=C(/C=C\C)NC
InChIInChI=1S/C12H19NO/c1-4-7-11(9-6-10-14)12(13-3)8-5-2/h4-8,10,13-14H,9H2,1-3H3/b7-4-,8-5-,10-6?,12-11-
InChIKeyCWKGFHGJDWYZIR-GDLWYMCDSA-N
XLogP3.07
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.07
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-5-(methylamino)-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-1-ol?
The IUPAC name of (4E,6Z)-5-(methylamino)-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-1-ol (CID 146551243) is (4E,6Z)-5-(methylamino)-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-1-ol.
What is the SMILES notation for (4E,6Z)-5-(methylamino)-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-1-ol?
The canonical SMILES for (4E,6Z)-5-(methylamino)-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-1-ol is C/C=C\C(CC=CO)=C(/C=C\C)NC.
What is the InChIKey of (4E,6Z)-5-(methylamino)-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-1-ol?
The InChIKey is CWKGFHGJDWYZIR-GDLWYMCDSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-7-11(9-6-10-14)12(13-3)8-5-2/h4-8,10,13-14H,9H2,1-3H3/b7-4-,8-5-,10-6?,12-11-.
What are the key properties of (4E,6Z)-5-(methylamino)-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-1-ol?
(4E,6Z)-5-(methylamino)-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-1-ol has a molecular weight of 193.29 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-5-(methylamino)-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-1-ol is sourced from PubChem (CID 146551243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).