3-(1,2-dimethoxyethyl)phthalic acid

C12H14O6 — CID 56995975

IUPAC3-(1,2-dimethoxyethyl)phthalic acid
SMILESCOCC(OC)c1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C12H14O6/c1-17-6-9(18-2)7-4-3-5-8(11(13)14)10(7)12(15)16/h3-5,9H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJKDJXZHEBXEFHE-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.42
Rot. Bonds6

About 3-(1,2-dimethoxyethyl)phthalic acid

3-(1,2-dimethoxyethyl)phthalic acid (PubChem CID 56995975) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-(1,2-dimethoxyethyl)phthalic acid.

Molecular Properties

Compound Name3-(1,2-dimethoxyethyl)phthalic acid
PubChem CID56995975
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name3-(1,2-dimethoxyethyl)phthalic acid
SMILESCOCC(OC)c1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C12H14O6/c1-17-6-9(18-2)7-4-3-5-8(11(13)14)10(7)12(15)16/h3-5,9H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJKDJXZHEBXEFHE-UHFFFAOYSA-N
XLogP1.42
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,2-dimethoxyethyl)phenyl]-2-hydroxyacetic acid
CID 117353042
3-(2,2-dimethoxy-1-phenylethyl)phthalic acid
CID 175427634
3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid
CID 117385801
3-docosan-11-ylphthalic acid
CID 67127150
3-(1,2-diaminoethyl)phthalic acid
CID 175050908
CID 86730690
CID 86730690
4-[2-(1,2-dimethoxyethyl)phenyl]butanoic acid
CID 117383892
3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117420017
2-[hydroxy(methoxy)methyl]benzoic acid
CID 90208008
2-(1,2-dimethoxyethyl)benzaldehyde
CID 117275927
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethoxyethyl)phthalic acid?
The IUPAC name of 3-(1,2-dimethoxyethyl)phthalic acid (CID 56995975) is 3-(1,2-dimethoxyethyl)phthalic acid.
What is the SMILES notation for 3-(1,2-dimethoxyethyl)phthalic acid?
The canonical SMILES for 3-(1,2-dimethoxyethyl)phthalic acid is COCC(OC)c1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-(1,2-dimethoxyethyl)phthalic acid?
The InChIKey is JKDJXZHEBXEFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-17-6-9(18-2)7-4-3-5-8(11(13)14)10(7)12(15)16/h3-5,9H,6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(1,2-dimethoxyethyl)phthalic acid?
3-(1,2-dimethoxyethyl)phthalic acid has a molecular weight of 254.24 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethoxyethyl)phthalic acid is sourced from PubChem (CID 56995975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).