bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate

C20H30O8 — CID 142688933

IUPACbis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate
SMILESO=C(OCCCOCCCO)c1ccccc1C(=O)OCCCOCCCO
InChIInChI=1S/C20H30O8/c21-9-3-11-25-13-5-15-27-19(23)17-7-1-2-8-18(17)20(24)28-16-6-14-26-12-4-10-22/h1-2,7-8,21-22H,3-6,9-16H2
InChIKeyVAASRAVBLKCSBI-UHFFFAOYSA-N
MW398.45 g/mol
LogP1.58
Rot. Bonds16

About bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate

bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate (PubChem CID 142688933) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate
PubChem CID142688933
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Namebis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate
SMILESO=C(OCCCOCCCO)c1ccccc1C(=O)OCCCOCCCO
InChIInChI=1S/C20H30O8/c21-9-3-11-25-13-5-15-27-19(23)17-7-1-2-8-18(17)20(24)28-16-6-14-26-12-4-10-22/h1-2,7-8,21-22H,3-6,9-16H2
InChIKeyVAASRAVBLKCSBI-UHFFFAOYSA-N
XLogP1.58
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-hydroxypropoxy)propoxy]propyl benzoate
CID 170190930
dibutyl benzene-1,2-dicarboxylate;2-(2-hydroxyethoxy)ethanol
CID 21326814
1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 151164300
sodium;hydride;3-hydroxypropyl naphthalene-1-carboxylate
CID 174690004
1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 170841279
1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[2-(2-methoxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 153260877
dioctyl benzene-1,2-dicarboxylate;ethane-1,2-diol
CID 19013740
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate
CID 71446016
2-O-(2-hydroxyethyl) 1-O-octyl benzene-1,2-dicarboxylate
CID 150225256
5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 141230542
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547

Frequently Asked Questions

What is the IUPAC name of bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate?
The IUPAC name of bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate (CID 142688933) is bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate?
The canonical SMILES for bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate is O=C(OCCCOCCCO)c1ccccc1C(=O)OCCCOCCCO.
What is the InChIKey of bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate?
The InChIKey is VAASRAVBLKCSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8/c21-9-3-11-25-13-5-15-27-19(23)17-7-1-2-8-18(17)20(24)28-16-6-14-26-12-4-10-22/h1-2,7-8,21-22H,3-6,9-16H2.
What are the key properties of bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate?
bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate has a molecular weight of 398.45 g/mol, XLogP of 1.58, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 142688933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).