(3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol

C17H22N2O2 — CID 143182631

IUPAC(3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol
SMILESC=C/C=C(/C=N/CC/N=C/C(=C/C)/C(O)=C\C=C)C(=C)O
InChIInChI=1S/C17H22N2O2/c1-5-8-16(14(4)20)13-19-11-10-18-12-15(7-3)17(21)9-6-2/h5-9,12-13,20-21H,1-2,4,10-11H2,3H3/b15-7-,16-8-,17-9+,18-12+,19-13+
InChIKeyOWGWKZMQSMXCJT-WUZFLVLCSA-N
MW286.38 g/mol
LogP3.89
Rot. Bonds9

About (3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol

(3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol (PubChem CID 143182631) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol.

Molecular Properties

Compound Name(3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol
PubChem CID143182631
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol
SMILESC=C/C=C(/C=N/CC/N=C/C(=C/C)/C(O)=C\C=C)C(=C)O
InChIInChI=1S/C17H22N2O2/c1-5-8-16(14(4)20)13-19-11-10-18-12-15(7-3)17(21)9-6-2/h5-9,12-13,20-21H,1-2,4,10-11H2,3H3/b15-7-,16-8-,17-9+,18-12+,19-13+
InChIKeyOWGWKZMQSMXCJT-WUZFLVLCSA-N
XLogP3.89
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[(1E,3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol
CID 88915912
(4Z)-4-[[[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazaniumylidene]methyl]-2-methylhexa-2,4-dien-3-olate
CID 88938119
(1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol
CID 89339538
ethane;[(Z)-2-[2-[[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]amino]-1-hydroxyethenyl]but-2-enylidene]azanium
CID 123283256
(2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane
CID 123572869
copper;(3Z)-3-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hexa-1,3,5-trien-2-ol
CID 143271078
6-(Methyliminomethyl)cyclohepta-1,4,6-trien-1-ol
CID 144146923
4-methyl-3-[[(Z)-prop-1-enyl]iminomethyl]hexa-1,3-dien-2-ol
CID 145217000
ethane;(2E,4Z)-4-methanimidoylhepta-2,4,6-trien-3-ol
CID 145559198
(3E,5Z)-5-[[(3E,5Z)-octa-1,3,5-trien-4-yl]iminomethyl]hepta-1,3,5-trien-4-ol
CID 169666482
acetylene;(2E,4E)-5-(methyliminomethyl)hepta-2,4-dien-3-ol
CID 176975574
[(2Z)-2-ethylidene-3-hydroxy-4-methylpent-3-enylidene]-[(1Z,3Z)-2-hydroxy-3-(methyliminomethyl)penta-1,3-dienyl]-methylazanium
CID 88938120

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol?
The IUPAC name of (3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol (CID 143182631) is (3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol.
What is the SMILES notation for (3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol?
The canonical SMILES for (3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol is C=C/C=C(/C=N/CC/N=C/C(=C/C)/C(O)=C\C=C)C(=C)O.
What is the InChIKey of (3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol?
The InChIKey is OWGWKZMQSMXCJT-WUZFLVLCSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-5-8-16(14(4)20)13-19-11-10-18-12-15(7-3)17(21)9-6-2/h5-9,12-13,20-21H,1-2,4,10-11H2,3H3/b15-7-,16-8-,17-9+,18-12+,19-13+.
What are the key properties of (3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol?
(3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol has a molecular weight of 286.38 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol is sourced from PubChem (CID 143182631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).