bis(4-hydroxybutyl) benzene-1,4-dicarboxylate

C16H22O6 — CID 11001391

IUPACbis(4-hydroxybutyl) benzene-1,4-dicarboxylate
SMILESO=C(OCCCCO)c1ccc(C(=O)OCCCCO)cc1
InChIInChI=1S/C16H22O6/c17-9-1-3-11-21-15(19)13-5-7-14(8-6-13)16(20)22-12-4-2-10-18/h5-8,17-18H,1-4,9-12H2
InChIKeyMRLFFZIIRRKXBJ-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.55
Rot. Bonds10

About bis(4-hydroxybutyl) benzene-1,4-dicarboxylate

bis(4-hydroxybutyl) benzene-1,4-dicarboxylate (PubChem CID 11001391) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is bis(4-hydroxybutyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(4-hydroxybutyl) benzene-1,4-dicarboxylate
PubChem CID11001391
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namebis(4-hydroxybutyl) benzene-1,4-dicarboxylate
SMILESO=C(OCCCCO)c1ccc(C(=O)OCCCCO)cc1
InChIInChI=1S/C16H22O6/c17-9-1-3-11-21-15(19)13-5-7-14(8-6-13)16(20)22-12-4-2-10-18/h5-8,17-18H,1-4,9-12H2
InChIKeyMRLFFZIIRRKXBJ-UHFFFAOYSA-N
XLogP1.55
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.55
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

12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
4-hydroxybutyl 4-formylbenzoate
CID 88931744
4-hydroxybutyl pyridine-4-carboxylate
CID 126720845
2-hydroxyethyl 4-(6-hydroxyhexoxy)benzoate
CID 126733121
4-hydroxybutyl 4-(3-methylbut-1-en-2-yl)benzoate
CID 178022238
10-hydroxydecyl 4-(2-phenylphenyl)benzoate
CID 139650314
6-[4-[4-[4-[4-(4-hydroxybutoxycarbonyl)benzoyl]oxybutoxycarbonyl]benzoyl]oxybutoxy]-6-oxohexanoic acid
CID 170523791
16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate
CID 139650319

Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxybutyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(4-hydroxybutyl) benzene-1,4-dicarboxylate (CID 11001391) is bis(4-hydroxybutyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(4-hydroxybutyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(4-hydroxybutyl) benzene-1,4-dicarboxylate is O=C(OCCCCO)c1ccc(C(=O)OCCCCO)cc1.
What is the InChIKey of bis(4-hydroxybutyl) benzene-1,4-dicarboxylate?
The InChIKey is MRLFFZIIRRKXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c17-9-1-3-11-21-15(19)13-5-7-14(8-6-13)16(20)22-12-4-2-10-18/h5-8,17-18H,1-4,9-12H2.
What are the key properties of bis(4-hydroxybutyl) benzene-1,4-dicarboxylate?
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxybutyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 11001391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).