(2Z,4E)-5-ethenyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol

C10H17NO3 — CID 154981645

IUPAC(2Z,4E)-5-ethenyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol
SMILESC=C/C(=C\C(O)=C(/C)O)C(O)CNC
InChIInChI=1S/C10H17NO3/c1-4-8(10(14)6-11-3)5-9(13)7(2)12/h4-5,10-14H,1,6H2,2-3H3/b8-5+,9-7-
InChIKeyXGIWKDBVEBZNBI-KCGQVOQMSA-N
MW199.25 g/mol
LogP1.03
Rot. Bonds5

About (2Z,4E)-5-ethenyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol

(2Z,4E)-5-ethenyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol (PubChem CID 154981645) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (2Z,4E)-5-ethenyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol.

Molecular Properties

Compound Name(2Z,4E)-5-ethenyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol
PubChem CID154981645
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(2Z,4E)-5-ethenyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol
SMILESC=C/C(=C\C(O)=C(/C)O)C(O)CNC
InChIInChI=1S/C10H17NO3/c1-4-8(10(14)6-11-3)5-9(13)7(2)12/h4-5,10-14H,1,6H2,2-3H3/b8-5+,9-7-
InChIKeyXGIWKDBVEBZNBI-KCGQVOQMSA-N
XLogP1.03
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (2Z,4E)-5-ethenyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol?
The IUPAC name of (2Z,4E)-5-ethenyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol (CID 154981645) is (2Z,4E)-5-ethenyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol.
What is the SMILES notation for (2Z,4E)-5-ethenyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol?
The canonical SMILES for (2Z,4E)-5-ethenyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol is C=C/C(=C\C(O)=C(/C)O)C(O)CNC.
What is the InChIKey of (2Z,4E)-5-ethenyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol?
The InChIKey is XGIWKDBVEBZNBI-KCGQVOQMSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-8(10(14)6-11-3)5-9(13)7(2)12/h4-5,10-14H,1,6H2,2-3H3/b8-5+,9-7-.
What are the key properties of (2Z,4E)-5-ethenyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol?
(2Z,4E)-5-ethenyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol has a molecular weight of 199.25 g/mol, XLogP of 1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-ethenyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol is sourced from PubChem (CID 154981645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).