bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate

C20H30O6 — CID 175223027

IUPACbis(4-hydroxyhexyl) benzene-1,2-dicarboxylate
SMILESCCC(O)CCCOC(=O)c1ccccc1C(=O)OCCCC(O)CC
InChIInChI=1S/C20H30O6/c1-3-15(21)9-7-13-25-19(23)17-11-5-6-12-18(17)20(24)26-14-8-10-16(22)4-2/h5-6,11-12,15-16,21-22H,3-4,7-10,13-14H2,1-2H3
InChIKeyAPAGBRXOBZUIRY-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.10
Rot. Bonds12

About bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate

bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate (PubChem CID 175223027) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(4-hydroxyhexyl) benzene-1,2-dicarboxylate
PubChem CID175223027
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Namebis(4-hydroxyhexyl) benzene-1,2-dicarboxylate
SMILESCCC(O)CCCOC(=O)c1ccccc1C(=O)OCCCC(O)CC
InChIInChI=1S/C20H30O6/c1-3-15(21)9-7-13-25-19(23)17-11-5-6-12-18(17)20(24)26-14-8-10-16(22)4-2/h5-6,11-12,15-16,21-22H,3-4,7-10,13-14H2,1-2H3
InChIKeyAPAGBRXOBZUIRY-UHFFFAOYSA-N
XLogP3.10
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypentyl 2-aminobenzoate
CID 141469821
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
dibutyl benzene-1,2-dicarboxylate
CID 69108201
bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate
CID 67200284
bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
4-methylpentyl 2-methylbenzoate
CID 576918
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391

Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate (CID 175223027) is bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate is CCC(O)CCCOC(=O)c1ccccc1C(=O)OCCCC(O)CC.
What is the InChIKey of bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate?
The InChIKey is APAGBRXOBZUIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-3-15(21)9-7-13-25-19(23)17-11-5-6-12-18(17)20(24)26-14-8-10-16(22)4-2/h5-6,11-12,15-16,21-22H,3-4,7-10,13-14H2,1-2H3.
What are the key properties of bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate?
bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate has a molecular weight of 366.45 g/mol, XLogP of 3.10, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxyhexyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 175223027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).