(1Z,3Z)-5-methyl-6-(methylamino)hepta-1,3,6-triene-1,5-diol

C9H15NO2 — CID 143837541

IUPAC(1Z,3Z)-5-methyl-6-(methylamino)hepta-1,3,6-triene-1,5-diol
SMILESC=C(NC)C(C)(O)/C=C\C=C/O
InChIInChI=1S/C9H15NO2/c1-8(10-3)9(2,12)6-4-5-7-11/h4-7,10-12H,1H2,2-3H3/b6-4-,7-5-
InChIKeyWOROMYNWIKDFGT-PEPZGXQESA-N
MW169.22 g/mol
LogP1.10
Rot. Bonds4

About (1Z,3Z)-5-methyl-6-(methylamino)hepta-1,3,6-triene-1,5-diol

(1Z,3Z)-5-methyl-6-(methylamino)hepta-1,3,6-triene-1,5-diol (PubChem CID 143837541) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (1Z,3Z)-5-methyl-6-(methylamino)hepta-1,3,6-triene-1,5-diol.

Molecular Properties

Compound Name(1Z,3Z)-5-methyl-6-(methylamino)hepta-1,3,6-triene-1,5-diol
PubChem CID143837541
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(1Z,3Z)-5-methyl-6-(methylamino)hepta-1,3,6-triene-1,5-diol
SMILESC=C(NC)C(C)(O)/C=C\C=C/O
InChIInChI=1S/C9H15NO2/c1-8(10-3)9(2,12)6-4-5-7-11/h4-7,10-12H,1H2,2-3H3/b6-4-,7-5-
InChIKeyWOROMYNWIKDFGT-PEPZGXQESA-N
XLogP1.10
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (1Z,3Z)-5-methyl-6-(methylamino)hepta-1,3,6-triene-1,5-diol?
The IUPAC name of (1Z,3Z)-5-methyl-6-(methylamino)hepta-1,3,6-triene-1,5-diol (CID 143837541) is (1Z,3Z)-5-methyl-6-(methylamino)hepta-1,3,6-triene-1,5-diol.
What is the SMILES notation for (1Z,3Z)-5-methyl-6-(methylamino)hepta-1,3,6-triene-1,5-diol?
The canonical SMILES for (1Z,3Z)-5-methyl-6-(methylamino)hepta-1,3,6-triene-1,5-diol is C=C(NC)C(C)(O)/C=C\C=C/O.
What is the InChIKey of (1Z,3Z)-5-methyl-6-(methylamino)hepta-1,3,6-triene-1,5-diol?
The InChIKey is WOROMYNWIKDFGT-PEPZGXQESA-N. The full InChI is InChI=1S/C9H15NO2/c1-8(10-3)9(2,12)6-4-5-7-11/h4-7,10-12H,1H2,2-3H3/b6-4-,7-5-.
What are the key properties of (1Z,3Z)-5-methyl-6-(methylamino)hepta-1,3,6-triene-1,5-diol?
(1Z,3Z)-5-methyl-6-(methylamino)hepta-1,3,6-triene-1,5-diol has a molecular weight of 169.22 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-5-methyl-6-(methylamino)hepta-1,3,6-triene-1,5-diol is sourced from PubChem (CID 143837541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).