[(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-yl] formate

C9H13NO2 — CID 142266633

IUPAC[(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-yl] formate
SMILESC=C/C(NC)=C(/OC=O)C(=C)C
InChIInChI=1S/C9H13NO2/c1-5-8(10-4)9(7(2)3)12-6-11/h5-6,10H,1-2H2,3-4H3/b9-8-
InChIKeyYTZZXYICOMQUSH-HJWRWDBZSA-N
MW167.21 g/mol
LogP1.35
Rot. Bonds5

About [(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-yl] formate

[(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-yl] formate (PubChem CID 142266633) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is [(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-yl] formate.

Molecular Properties

Compound Name[(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-yl] formate
PubChem CID142266633
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name[(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-yl] formate
SMILESC=C/C(NC)=C(/OC=O)C(=C)C
InChIInChI=1S/C9H13NO2/c1-5-8(10-4)9(7(2)3)12-6-11/h5-6,10H,1-2H2,3-4H3/b9-8-
InChIKeyYTZZXYICOMQUSH-HJWRWDBZSA-N
XLogP1.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-yl] formate?
The IUPAC name of [(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-yl] formate (CID 142266633) is [(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-yl] formate.
What is the SMILES notation for [(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-yl] formate?
The canonical SMILES for [(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-yl] formate is C=C/C(NC)=C(/OC=O)C(=C)C.
What is the InChIKey of [(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-yl] formate?
The InChIKey is YTZZXYICOMQUSH-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H13NO2/c1-5-8(10-4)9(7(2)3)12-6-11/h5-6,10H,1-2H2,3-4H3/b9-8-.
What are the key properties of [(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-yl] formate?
[(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-yl] formate has a molecular weight of 167.21 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-yl] formate is sourced from PubChem (CID 142266633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).