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

C16H20N2O2 — CID 143271079

IUPAC(3Z)-3-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hexa-1,3,5-trien-2-ol
SMILESC=C/C=C(/C=N/CC/N=C/C(=C/C=C)C(=C)O)C(=C)O
InChIInChI=1S/C16H20N2O2/c1-5-7-15(13(3)19)11-17-9-10-18-12-16(8-6-2)14(4)20/h5-8,11-12,19-20H,1-4,9-10H2/b15-7-,16-8-,17-11+,18-12+
InChIKeyBOKXXCPWFMUCAD-XBISQFMTSA-N
MW272.35 g/mol
LogP3.50
Rot. Bonds9

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

(3Z)-3-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hexa-1,3,5-trien-2-ol (PubChem CID 143271079) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (3Z)-3-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3Z)-3-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hexa-1,3,5-trien-2-ol
PubChem CID143271079
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(3Z)-3-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hexa-1,3,5-trien-2-ol
SMILESC=C/C=C(/C=N/CC/N=C/C(=C/C=C)C(=C)O)C(=C)O
InChIInChI=1S/C16H20N2O2/c1-5-7-15(13(3)19)11-17-9-10-18-12-16(8-6-2)14(4)20/h5-8,11-12,19-20H,1-4,9-10H2/b15-7-,16-8-,17-11+,18-12+
InChIKeyBOKXXCPWFMUCAD-XBISQFMTSA-N
XLogP3.50
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.50
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

(2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane
CID 123572869
(3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol
CID 143182631
copper;(3Z)-3-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hexa-1,3,5-trien-2-ol
CID 143271078
(2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol
CID 123572870

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hexa-1,3,5-trien-2-ol?
The IUPAC name of (3Z)-3-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hexa-1,3,5-trien-2-ol (CID 143271079) is (3Z)-3-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hexa-1,3,5-trien-2-ol.
What is the SMILES notation for (3Z)-3-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hexa-1,3,5-trien-2-ol?
The canonical SMILES for (3Z)-3-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hexa-1,3,5-trien-2-ol is C=C/C=C(/C=N/CC/N=C/C(=C/C=C)C(=C)O)C(=C)O.
What is the InChIKey of (3Z)-3-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hexa-1,3,5-trien-2-ol?
The InChIKey is BOKXXCPWFMUCAD-XBISQFMTSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-5-7-15(13(3)19)11-17-9-10-18-12-16(8-6-2)14(4)20/h5-8,11-12,19-20H,1-4,9-10H2/b15-7-,16-8-,17-11+,18-12+.
What are the key properties of (3Z)-3-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hexa-1,3,5-trien-2-ol?
(3Z)-3-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hexa-1,3,5-trien-2-ol has a molecular weight of 272.35 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hexa-1,3,5-trien-2-ol is sourced from PubChem (CID 143271079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).