2-propanoyloxybenzoate

C10H9O4- — CID 23200401

IUPAC2-propanoyloxybenzoate
SMILESCCC(=O)Oc1ccccc1C(=O)[O-]
InChIInChI=1S/C10H10O4/c1-2-9(11)14-8-6-4-3-5-7(8)10(12)13/h3-6H,2H2,1H3,(H,12,13)/p-1
InChIKeyMDLKHAVFIDFTBO-UHFFFAOYSA-M
MW193.18 g/mol
LogP0.37
Rot. Bonds3

About 2-propanoyloxybenzoate

2-propanoyloxybenzoate (PubChem CID 23200401) has the molecular formula C10H9O4- and a molecular weight of 193.18 g/mol. Its IUPAC name is 2-propanoyloxybenzoate.

Molecular Properties

Compound Name2-propanoyloxybenzoate
PubChem CID23200401
Molecular FormulaC10H9O4-
Molecular Weight193.18 g/mol
Exact Mass193.05
IUPAC Name2-propanoyloxybenzoate
SMILESCCC(=O)Oc1ccccc1C(=O)[O-]
InChIInChI=1S/C10H10O4/c1-2-9(11)14-8-6-4-3-5-7(8)10(12)13/h3-6H,2H2,1H3,(H,12,13)/p-1
InChIKeyMDLKHAVFIDFTBO-UHFFFAOYSA-M
XLogP0.37
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-sulfanylacetyl)phenyl] propanoate
CID 87997149
zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518
sodium;2-acetyloxybenzoate;carbonic acid
CID 66790092
(2-hydroxyphenyl) 2-(2-propanoyloxyphenyl)prop-2-enoate;hydrochloride
CID 141066516
calcium;2-acetyloxybenzoate;urea
CID 23618458
2-methoxybenzoate;hydrochloride
CID 18793456
[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
zinc bis(2-butoxybenzoate)
CID 67242742
dodecyl 2-propanoyloxybenzoate
CID 173224376
[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
CID 175303844
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
sodium 2-(2-hydroxybenzoyl)oxybenzoate
CID 23662396

Frequently Asked Questions

What is the IUPAC name of 2-propanoyloxybenzoate?
The IUPAC name of 2-propanoyloxybenzoate (CID 23200401) is 2-propanoyloxybenzoate.
What is the SMILES notation for 2-propanoyloxybenzoate?
The canonical SMILES for 2-propanoyloxybenzoate is CCC(=O)Oc1ccccc1C(=O)[O-].
What is the InChIKey of 2-propanoyloxybenzoate?
The InChIKey is MDLKHAVFIDFTBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O4/c1-2-9(11)14-8-6-4-3-5-7(8)10(12)13/h3-6H,2H2,1H3,(H,12,13)/p-1.
What are the key properties of 2-propanoyloxybenzoate?
2-propanoyloxybenzoate has a molecular weight of 193.18 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoyloxybenzoate is sourced from PubChem (CID 23200401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).