(2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol

C12H21NO2 — CID 126729746

IUPAC(2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol
SMILESC=C/C(CO)=C(O)\C=C(/C)CC(C)NC
InChIInChI=1S/C12H21NO2/c1-5-11(8-14)12(15)7-9(2)6-10(3)13-4/h5,7,10,13-15H,1,6,8H2,2-4H3/b9-7+,12-11-
InChIKeyHGAIVTSAKLHHLN-CCZVBMODSA-N
MW211.30 g/mol
LogP1.92
Rot. Bonds6

About (2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol

(2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol (PubChem CID 126729746) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol.

Molecular Properties

Compound Name(2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol
PubChem CID126729746
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol
SMILESC=C/C(CO)=C(O)\C=C(/C)CC(C)NC
InChIInChI=1S/C12H21NO2/c1-5-11(8-14)12(15)7-9(2)6-10(3)13-4/h5,7,10,13-15H,1,6,8H2,2-4H3/b9-7+,12-11-
InChIKeyHGAIVTSAKLHHLN-CCZVBMODSA-N
XLogP1.92
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.92
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 (2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol?
The IUPAC name of (2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol (CID 126729746) is (2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol.
What is the SMILES notation for (2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol?
The canonical SMILES for (2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol is C=C/C(CO)=C(O)\C=C(/C)CC(C)NC.
What is the InChIKey of (2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol?
The InChIKey is HGAIVTSAKLHHLN-CCZVBMODSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-11(8-14)12(15)7-9(2)6-10(3)13-4/h5,7,10,13-15H,1,6,8H2,2-4H3/b9-7+,12-11-.
What are the key properties of (2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol?
(2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol has a molecular weight of 211.30 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-ethenyl-5-methyl-7-(methylamino)octa-2,4-diene-1,3-diol is sourced from PubChem (CID 126729746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).