bis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate

C14H18O8 — CID 175470456

IUPACbis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate
SMILESO=C(OC(O)CCO)c1ccccc1C(=O)OC(O)CCO
InChIInChI=1S/C14H18O8/c15-7-5-11(17)21-13(19)9-3-1-2-4-10(9)14(20)22-12(18)6-8-16/h1-4,11-12,15-18H,5-8H2
InChIKeyJYLDGALZWFTYRU-UHFFFAOYSA-N
MW314.29 g/mol
LogP-0.60
Rot. Bonds8

About bis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate

bis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate (PubChem CID 175470456) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is bis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate
PubChem CID175470456
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Namebis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate
SMILESO=C(OC(O)CCO)c1ccccc1C(=O)OC(O)CCO
InChIInChI=1S/C14H18O8/c15-7-5-11(17)21-13(19)9-3-1-2-4-10(9)14(20)22-12(18)6-8-16/h1-4,11-12,15-18H,5-8H2
InChIKeyJYLDGALZWFTYRU-UHFFFAOYSA-N
XLogP-0.60
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihydroxypropyl benzoate;methoxymethane
CID 175588671
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid
CID 175042093
1-hydroxypropyl 2-aminobenzoate
CID 22287850
1-hydroxybutyl benzoate
CID 23042733
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
1,3-dihydroxypropan-2-yl 2-hydroxybenzoate
CID 23654554
1-hydroxypropyl 2-(ethylamino)benzoate
CID 174360689
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate
CID 6424146
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
2-(1-hydroxypropan-2-yloxycarbonyl)benzoate
CID 18629865

Frequently Asked Questions

What is the IUPAC name of bis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate (CID 175470456) is bis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate is O=C(OC(O)CCO)c1ccccc1C(=O)OC(O)CCO.
What is the InChIKey of bis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate?
The InChIKey is JYLDGALZWFTYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O8/c15-7-5-11(17)21-13(19)9-3-1-2-4-10(9)14(20)22-12(18)6-8-16/h1-4,11-12,15-18H,5-8H2.
What are the key properties of bis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate?
bis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate has a molecular weight of 314.29 g/mol, XLogP of -0.60, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dihydroxypropyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 175470456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).