4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid

C13H16O6 — CID 91166275

IUPAC4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid
SMILESCC(O)C(CCO)OC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O6/c1-8(15)11(6-7-14)19-13(18)10-4-2-9(3-5-10)12(16)17/h2-5,8,11,14-15H,6-7H2,1H3,(H,16,17)
InChIKeyGGNWHGDHPROATP-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.67
Rot. Bonds6

About 4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid

4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid (PubChem CID 91166275) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid
PubChem CID91166275
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid
SMILESCC(O)C(CCO)OC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O6/c1-8(15)11(6-7-14)19-13(18)10-4-2-9(3-5-10)12(16)17/h2-5,8,11,14-15H,6-7H2,1H3,(H,16,17)
InChIKeyGGNWHGDHPROATP-UHFFFAOYSA-N
XLogP0.67
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid
CID 102123438
4-(2,4-dihydroxybutoxycarbonyl)benzoic acid
CID 22728349
tris(propane-1,2-diol);terephthalic acid
CID 70477156
benzoic acid;butane-1,3-diol
CID 66626965
[(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate
CID 10883457
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
4-(5-methylheptan-2-yloxycarbonyl)benzoic acid
CID 174716947
ethane-1,1-diol;terephthalic acid
CID 68971815
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
1-hydroxypentan-3-yl benzoate
CID 66896563
1,3-dihydroxypropyl benzoate;methoxymethane
CID 175588671
4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid
CID 155670784

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid?
The IUPAC name of 4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid (CID 91166275) is 4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid?
The canonical SMILES for 4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid is CC(O)C(CCO)OC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid?
The InChIKey is GGNWHGDHPROATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-8(15)11(6-7-14)19-13(18)10-4-2-9(3-5-10)12(16)17/h2-5,8,11,14-15H,6-7H2,1H3,(H,16,17).
What are the key properties of 4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid?
4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid has a molecular weight of 268.26 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 91166275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).