(4Z)-4-[[(3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol

C14H20N2O2 — CID 123283257

IUPAC(4Z)-4-[[(3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol
SMILES[H]/N=C/C(=C/C)C(O)=C/N=C/C(=C/C)C(O)=C(C)C
InChIInChI=1S/C14H20N2O2/c1-5-11(7-15)13(17)9-16-8-12(6-2)14(18)10(3)4/h5-9,15,17-18H,1-4H3/b11-5-,12-6-,13-9?,15-7+,16-8+
InChIKeyZIZHZGOEDNTCDW-JXQADUTDSA-N
MW248.33 g/mol
LogP3.85
Rot. Bonds5

About (4Z)-4-[[(3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol

(4Z)-4-[[(3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol (PubChem CID 123283257) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (4Z)-4-[[(3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol.

Molecular Properties

Compound Name(4Z)-4-[[(3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol
PubChem CID123283257
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(4Z)-4-[[(3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol
SMILES[H]/N=C/C(=C/C)C(O)=C/N=C/C(=C/C)C(O)=C(C)C
InChIInChI=1S/C14H20N2O2/c1-5-11(7-15)13(17)9-16-8-12(6-2)14(18)10(3)4/h5-9,15,17-18H,1-4H3/b11-5-,12-6-,13-9?,15-7+,16-8+
InChIKeyZIZHZGOEDNTCDW-JXQADUTDSA-N
XLogP3.85
TPSA76.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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
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
(2E,4Z)-4-methanimidoylhepta-2,4,6-trien-3-ol
CID 126695369
(3E)-4-[[(Z,2E)-2-(aminomethylidene)pent-3-enylidene]amino]penta-1,3-dien-2-ol
CID 134228937
(3E,5Z)-5-[2-[[(2Z)-2-(1-hydroxyethenyl)penta-2,4-dienylidene]amino]ethyliminomethyl]hepta-1,3,5-trien-4-ol
CID 143182631
(2E,4Z)-4-methanimidoyl-6-methylhepta-2,4,6-trien-3-ol
CID 143341071
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
butane;(E)-1-cyclopropylidene-2-methanimidoylbut-2-en-1-ol
CID 167447308
[(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 (4Z)-4-[[(3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol?
The IUPAC name of (4Z)-4-[[(3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol (CID 123283257) is (4Z)-4-[[(3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol.
What is the SMILES notation for (4Z)-4-[[(3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol?
The canonical SMILES for (4Z)-4-[[(3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol is [H]/N=C/C(=C/C)C(O)=C/N=C/C(=C/C)C(O)=C(C)C.
What is the InChIKey of (4Z)-4-[[(3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol?
The InChIKey is ZIZHZGOEDNTCDW-JXQADUTDSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-5-11(7-15)13(17)9-16-8-12(6-2)14(18)10(3)4/h5-9,15,17-18H,1-4H3/b11-5-,12-6-,13-9?,15-7+,16-8+.
What are the key properties of (4Z)-4-[[(3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol?
(4Z)-4-[[(3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol has a molecular weight of 248.33 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[(3Z)-2-hydroxy-3-methanimidoylpenta-1,3-dienyl]iminomethyl]-2-methylhexa-2,4-dien-3-ol is sourced from PubChem (CID 123283257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).