2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid

C17H24O7 — CID 160618888

IUPAC2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
SMILESCCCCOC(=O)c1ccccc1C(=O)OCCC.O=C(O)CO
InChIInChI=1S/C15H20O4.C2H4O3/c1-3-5-11-19-15(17)13-9-7-6-8-12(13)14(16)18-10-4-2;3-1-2(4)5/h6-9H,3-5,10-11H2,1-2H3;3H,1H2,(H,4,5)
InChIKeyRGLITAKKXWOIPI-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.27
Rot. Bonds8

About 2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid

2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid (PubChem CID 160618888) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is 2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid.

Molecular Properties

Compound Name2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
PubChem CID160618888
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Name2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
SMILESCCCCOC(=O)c1ccccc1C(=O)OCCC.O=C(O)CO
InChIInChI=1S/C15H20O4.C2H4O3/c1-3-5-11-19-15(17)13-9-7-6-8-12(13)14(16)18-10-4-2;3-1-2(4)5/h6-9H,3-5,10-11H2,1-2H3;3H,1H2,(H,4,5)
InChIKeyRGLITAKKXWOIPI-UHFFFAOYSA-N
XLogP2.27
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic 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

benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
dibutyl benzene-1,2-dicarboxylate;2-(2-hydroxyethoxy)ethanol
CID 21326814
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid?
The IUPAC name of 2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid (CID 160618888) is 2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid.
What is the SMILES notation for 2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid?
The canonical SMILES for 2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid is CCCCOC(=O)c1ccccc1C(=O)OCCC.O=C(O)CO.
What is the InChIKey of 2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid?
The InChIKey is RGLITAKKXWOIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4.C2H4O3/c1-3-5-11-19-15(17)13-9-7-6-8-12(13)14(16)18-10-4-2;3-1-2(4)5/h6-9H,3-5,10-11H2,1-2H3;3H,1H2,(H,4,5).
What are the key properties of 2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid?
2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid has a molecular weight of 340.37 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid is sourced from PubChem (CID 160618888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).