4-(2-propoxyethoxycarbonyloxy)benzoic acid

C13H16O6 — CID 170391078

IUPAC4-(2-propoxyethoxycarbonyloxy)benzoic acid
SMILESCCCOCCOC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O6/c1-2-7-17-8-9-18-13(16)19-11-5-3-10(4-6-11)12(14)15/h3-6H,2,7-9H2,1H3,(H,14,15)
InChIKeyXJWKJDWUGBTBJA-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.33
Rot. Bonds7

About 4-(2-propoxyethoxycarbonyloxy)benzoic acid

4-(2-propoxyethoxycarbonyloxy)benzoic acid (PubChem CID 170391078) has the molecular formula C13H16O6 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-(2-propoxyethoxycarbonyloxy)benzoic acid.

Molecular Properties

Compound Name4-(2-propoxyethoxycarbonyloxy)benzoic acid
PubChem CID170391078
Molecular FormulaC13H16O6
Molecular Weight268.27 g/mol
Exact Mass268.09
IUPAC Name4-(2-propoxyethoxycarbonyloxy)benzoic acid
SMILESCCCOCCOC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O6/c1-2-7-17-8-9-18-13(16)19-11-5-3-10(4-6-11)12(14)15/h3-6H,2,7-9H2,1H3,(H,14,15)
InChIKeyXJWKJDWUGBTBJA-UHFFFAOYSA-N
XLogP2.33
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 2-propoxyethyl carbonate
CID 156748623
4-dodecoxycarbonyloxybenzoic acid
CID 54565697
4-nonoxycarbonyloxybenzoic acid;hydrochloride
CID 67933333
2-(2-ethoxyethoxy)ethyl phenyl carbonate
CID 118088520
4-(2-propoxyacetyl)benzoic acid
CID 57076032
4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid
CID 171460630
4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid
CID 89276570
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564
4-pentanoyloxybenzoic acid
CID 22756882
methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate
CID 157160392
butyl (4-decylphenyl) carbonate
CID 118690266
2-amino-4-(2-propoxyethoxy)benzoic acid
CID 104501054

Frequently Asked Questions

What is the IUPAC name of 4-(2-propoxyethoxycarbonyloxy)benzoic acid?
The IUPAC name of 4-(2-propoxyethoxycarbonyloxy)benzoic acid (CID 170391078) is 4-(2-propoxyethoxycarbonyloxy)benzoic acid.
What is the SMILES notation for 4-(2-propoxyethoxycarbonyloxy)benzoic acid?
The canonical SMILES for 4-(2-propoxyethoxycarbonyloxy)benzoic acid is CCCOCCOC(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-propoxyethoxycarbonyloxy)benzoic acid?
The InChIKey is XJWKJDWUGBTBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-2-7-17-8-9-18-13(16)19-11-5-3-10(4-6-11)12(14)15/h3-6H,2,7-9H2,1H3,(H,14,15).
What are the key properties of 4-(2-propoxyethoxycarbonyloxy)benzoic acid?
4-(2-propoxyethoxycarbonyloxy)benzoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propoxyethoxycarbonyloxy)benzoic acid is sourced from PubChem (CID 170391078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).