4-(2,4-dihydroxybutoxycarbonyl)benzoic acid

C12H14O6 — CID 22728349

IUPAC4-(2,4-dihydroxybutoxycarbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)OCC(O)CCO)cc1
InChIInChI=1S/C12H14O6/c13-6-5-10(14)7-18-12(17)9-3-1-8(2-4-9)11(15)16/h1-4,10,13-14H,5-7H2,(H,15,16)
InChIKeyPBCOGUYOXVVXBZ-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.28
Rot. Bonds6

About 4-(2,4-dihydroxybutoxycarbonyl)benzoic acid

4-(2,4-dihydroxybutoxycarbonyl)benzoic acid (PubChem CID 22728349) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 4-(2,4-dihydroxybutoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4-(2,4-dihydroxybutoxycarbonyl)benzoic acid
PubChem CID22728349
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name4-(2,4-dihydroxybutoxycarbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)OCC(O)CCO)cc1
InChIInChI=1S/C12H14O6/c13-6-5-10(14)7-18-12(17)9-3-1-8(2-4-9)11(15)16/h1-4,10,13-14H,5-7H2,(H,15,16)
InChIKeyPBCOGUYOXVVXBZ-UHFFFAOYSA-N
XLogP0.28
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2,4-dihydroxybutyl] 4-phenylbenzoate
CID 11437635
4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid
CID 22286643
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid
CID 91166275
[(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate
CID 134233326
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate
CID 54379511
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dihydroxybutoxycarbonyl)benzoic acid?
The IUPAC name of 4-(2,4-dihydroxybutoxycarbonyl)benzoic acid (CID 22728349) is 4-(2,4-dihydroxybutoxycarbonyl)benzoic acid.
What is the SMILES notation for 4-(2,4-dihydroxybutoxycarbonyl)benzoic acid?
The canonical SMILES for 4-(2,4-dihydroxybutoxycarbonyl)benzoic acid is O=C(O)c1ccc(C(=O)OCC(O)CCO)cc1.
What is the InChIKey of 4-(2,4-dihydroxybutoxycarbonyl)benzoic acid?
The InChIKey is PBCOGUYOXVVXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c13-6-5-10(14)7-18-12(17)9-3-1-8(2-4-9)11(15)16/h1-4,10,13-14H,5-7H2,(H,15,16).
What are the key properties of 4-(2,4-dihydroxybutoxycarbonyl)benzoic acid?
4-(2,4-dihydroxybutoxycarbonyl)benzoic acid has a molecular weight of 254.24 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dihydroxybutoxycarbonyl)benzoic acid is sourced from PubChem (CID 22728349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).