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

C9H17NO3 — CID 166847489

IUPAC(2Z,4E)-5-methyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol
SMILESCNCC(O)/C(C)=C/C(O)=C(\C)O
InChIInChI=1S/C9H17NO3/c1-6(9(13)5-10-3)4-8(12)7(2)11/h4,9-13H,5H2,1-3H3/b6-4+,8-7-
InChIKeyMGCBEMWGRXVVJQ-AQXDOAQYSA-N
MW187.24 g/mol
LogP0.86
Rot. Bonds4

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

(2Z,4E)-5-methyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol (PubChem CID 166847489) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2Z,4E)-5-methyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol.

Molecular Properties

Compound Name(2Z,4E)-5-methyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol
PubChem CID166847489
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2Z,4E)-5-methyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol
SMILESCNCC(O)/C(C)=C/C(O)=C(\C)O
InChIInChI=1S/C9H17NO3/c1-6(9(13)5-10-3)4-8(12)7(2)11/h4,9-13H,5H2,1-3H3/b6-4+,8-7-
InChIKeyMGCBEMWGRXVVJQ-AQXDOAQYSA-N
XLogP0.86
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.86
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-methyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol?
The IUPAC name of (2Z,4E)-5-methyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol (CID 166847489) is (2Z,4E)-5-methyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol.
What is the SMILES notation for (2Z,4E)-5-methyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol?
The canonical SMILES for (2Z,4E)-5-methyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol is CNCC(O)/C(C)=C/C(O)=C(\C)O.
What is the InChIKey of (2Z,4E)-5-methyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol?
The InChIKey is MGCBEMWGRXVVJQ-AQXDOAQYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(9(13)5-10-3)4-8(12)7(2)11/h4,9-13H,5H2,1-3H3/b6-4+,8-7-.
What are the key properties of (2Z,4E)-5-methyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol?
(2Z,4E)-5-methyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol has a molecular weight of 187.24 g/mol, XLogP of 0.86, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-methyl-7-(methylamino)hepta-2,4-diene-2,3,6-triol is sourced from PubChem (CID 166847489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).