2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene

C13H23NO3 — CID 145170354

IUPAC2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene
SMILESC=C/C=C\C(=C/C)COC.CN(C)CC(=O)O
InChIInChI=1S/C9H14O.C4H9NO2/c1-4-6-7-9(5-2)8-10-3;1-5(2)3-4(6)7/h4-7H,1,8H2,2-3H3;3H2,1-2H3,(H,6,7)/b7-6-,9-5+;
InChIKeyQWCXIVDXYZTKAU-YVCPEMMASA-N
MW241.33 g/mol
LogP1.95
Rot. Bonds6

About 2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene

2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene (PubChem CID 145170354) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene
PubChem CID145170354
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene
SMILESC=C/C=C\C(=C/C)COC.CN(C)CC(=O)O
InChIInChI=1S/C9H14O.C4H9NO2/c1-4-6-7-9(5-2)8-10-3;1-5(2)3-4(6)7/h4-7H,1,8H2,2-3H3;3H2,1-2H3,(H,6,7)/b7-6-,9-5+;
InChIKeyQWCXIVDXYZTKAU-YVCPEMMASA-N
XLogP1.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene?
The IUPAC name of 2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene (CID 145170354) is 2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene.
What is the SMILES notation for 2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene?
The canonical SMILES for 2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene is C=C/C=C\C(=C/C)COC.CN(C)CC(=O)O.
What is the InChIKey of 2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene?
The InChIKey is QWCXIVDXYZTKAU-YVCPEMMASA-N. The full InChI is InChI=1S/C9H14O.C4H9NO2/c1-4-6-7-9(5-2)8-10-3;1-5(2)3-4(6)7/h4-7H,1,8H2,2-3H3;3H2,1-2H3,(H,6,7)/b7-6-,9-5+;.
What are the key properties of 2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene?
2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene has a molecular weight of 241.33 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)acetic acid;(3Z,5E)-5-(methoxymethyl)hepta-1,3,5-triene is sourced from PubChem (CID 145170354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).