(2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane

C16H26N2O2 — CID 123572869

IUPAC(2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane
SMILESC/C=C(/C=N/C)C(\O)=C\C=C(O)/C(=C\C)/C=N/C.CC
InChIInChI=1S/C14H20N2O2.C2H6/c1-5-11(9-15-3)13(17)7-8-14(18)12(6-2)10-16-4;1-2/h5-10,17-18H,1-4H3;1-2H3/b11-5-,12-6-,13-7-,14-8+,15-9+,16-10+;
InChIKeyYLDLAGRZPRCJMU-ABINTPQWSA-N
MW278.40 g/mol
LogP4.19
Rot. Bonds5

About (2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane

(2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane (PubChem CID 123572869) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane.

Molecular Properties

Compound Name(2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane
PubChem CID123572869
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name(2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane
SMILESC/C=C(/C=N/C)C(\O)=C\C=C(O)/C(=C\C)/C=N/C.CC
InChIInChI=1S/C14H20N2O2.C2H6/c1-5-11(9-15-3)13(17)7-8-14(18)12(6-2)10-16-4;1-2/h5-10,17-18H,1-4H3;1-2H3/b11-5-,12-6-,13-7-,14-8+,15-9+,16-10+;
InChIKeyYLDLAGRZPRCJMU-ABINTPQWSA-N
XLogP4.19
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
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'}

Analyze (2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane with MolForge

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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
(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
(2E,4Z)-4-methanimidoyl-6-methylhepta-2,4,6-trien-3-ol
CID 143341071
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

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane?
The IUPAC name of (2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane (CID 123572869) is (2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane.
What is the SMILES notation for (2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane?
The canonical SMILES for (2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane is C/C=C(/C=N/C)C(\O)=C\C=C(O)/C(=C\C)/C=N/C.CC.
What is the InChIKey of (2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane?
The InChIKey is YLDLAGRZPRCJMU-ABINTPQWSA-N. The full InChI is InChI=1S/C14H20N2O2.C2H6/c1-5-11(9-15-3)13(17)7-8-14(18)12(6-2)10-16-4;1-2/h5-10,17-18H,1-4H3;1-2H3/b11-5-,12-6-,13-7-,14-8+,15-9+,16-10+;.
What are the key properties of (2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane?
(2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane has a molecular weight of 278.40 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6E,8Z)-3,8-bis(methyliminomethyl)deca-2,4,6,8-tetraene-4,7-diol;ethane is sourced from PubChem (CID 123572869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).