3-(2,2-dimethoxy-1-phenylethyl)phthalic acid

C18H18O6 — CID 175427634

IUPAC3-(2,2-dimethoxy-1-phenylethyl)phthalic acid
SMILESCOC(OC)C(c1ccccc1)c1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C18H18O6/c1-23-18(24-2)14(11-7-4-3-5-8-11)12-9-6-10-13(16(19)20)15(12)17(21)22/h3-10,14,18H,1-2H3,(H,19,20)(H,21,22)
InChIKeyKSNVFCFZXYQQBA-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.83
Rot. Bonds7

About 3-(2,2-dimethoxy-1-phenylethyl)phthalic acid

3-(2,2-dimethoxy-1-phenylethyl)phthalic acid (PubChem CID 175427634) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-(2,2-dimethoxy-1-phenylethyl)phthalic acid.

Molecular Properties

Compound Name3-(2,2-dimethoxy-1-phenylethyl)phthalic acid
PubChem CID175427634
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name3-(2,2-dimethoxy-1-phenylethyl)phthalic acid
SMILESCOC(OC)C(c1ccccc1)c1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C18H18O6/c1-23-18(24-2)14(11-7-4-3-5-8-11)12-9-6-10-13(16(19)20)15(12)17(21)22/h3-10,14,18H,1-2H3,(H,19,20)(H,21,22)
InChIKeyKSNVFCFZXYQQBA-UHFFFAOYSA-N
XLogP2.83
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-(2,2-dimethoxy-1-phenylethyl)phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,2-dimethoxyethyl)phthalic acid
CID 56995975
2-[hydroxy(methoxy)methyl]benzoic acid
CID 90208008
2-[methoxy(methylsulfanyl)methyl]benzoic acid
CID 66599925
3-docosan-11-ylphthalic acid
CID 67127150
2-methyl-6-(1-phenylethyl)benzoic acid
CID 172685979
3-(1,2-diaminoethyl)phthalic acid
CID 175050908
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
2-(2-carboxy-1-phenylethyl)benzoic acid
CID 67733190
2-[(S)-bromo(phenyl)methyl]benzoic acid
CID 99639138
2-[iodo(phenyl)methyl]benzoic acid
CID 70463715
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxy-1-phenylethyl)phthalic acid?
The IUPAC name of 3-(2,2-dimethoxy-1-phenylethyl)phthalic acid (CID 175427634) is 3-(2,2-dimethoxy-1-phenylethyl)phthalic acid.
What is the SMILES notation for 3-(2,2-dimethoxy-1-phenylethyl)phthalic acid?
The canonical SMILES for 3-(2,2-dimethoxy-1-phenylethyl)phthalic acid is COC(OC)C(c1ccccc1)c1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-(2,2-dimethoxy-1-phenylethyl)phthalic acid?
The InChIKey is KSNVFCFZXYQQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-23-18(24-2)14(11-7-4-3-5-8-11)12-9-6-10-13(16(19)20)15(12)17(21)22/h3-10,14,18H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-(2,2-dimethoxy-1-phenylethyl)phthalic acid?
3-(2,2-dimethoxy-1-phenylethyl)phthalic acid has a molecular weight of 330.34 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxy-1-phenylethyl)phthalic acid is sourced from PubChem (CID 175427634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).