3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid

C9H17NO4 — CID 87400379

IUPAC3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid
SMILESCN(C)CCCCOC(=O)CC(=O)O
InChIInChI=1S/C9H17NO4/c1-10(2)5-3-4-6-14-9(13)7-8(11)12/h3-7H2,1-2H3,(H,11,12)
InChIKeyJQSYJUJIBNHPBX-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.35
Rot. Bonds7

About 3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid

3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid (PubChem CID 87400379) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid
PubChem CID87400379
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid
SMILESCN(C)CCCCOC(=O)CC(=O)O
InChIInChI=1S/C9H17NO4/c1-10(2)5-3-4-6-14-9(13)7-8(11)12/h3-7H2,1-2H3,(H,11,12)
InChIKeyJQSYJUJIBNHPBX-UHFFFAOYSA-N
XLogP0.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
CID 172802293
3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate
CID 168950303
16-(dimethylamino)hexadecyl hydrogen carbonate
CID 177225064
16-(dimethylamino)hexadecyl hydrogen carbonate;methanol
CID 177226499
3-butoxy-3-oxopropanoic acid
CID 21201188
3-(dimethylamino)propanoic acid;dioctadecyl butanedioate
CID 177149030
3-oxo-3-(9-oxodecoxy)propanoic acid
CID 175694835
calcium;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959
10-(dimethylamino)decyl methyl carbonate;ethane
CID 177226338
calcium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174967752
lithium;sodium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174968836
3-(8-methylnonoxy)-3-oxopropanoic acid
CID 87459522

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid (CID 87400379) is 3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid is CN(C)CCCCOC(=O)CC(=O)O.
What is the InChIKey of 3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid?
The InChIKey is JQSYJUJIBNHPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-10(2)5-3-4-6-14-9(13)7-8(11)12/h3-7H2,1-2H3,(H,11,12).
What are the key properties of 3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid?
3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid is sourced from PubChem (CID 87400379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).