methyl 4-(2-propanoyloxyethoxy)benzoate

C13H16O5 — CID 59386419

IUPACmethyl 4-(2-propanoyloxyethoxy)benzoate
SMILESCCC(=O)OCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H16O5/c1-3-12(14)18-9-8-17-11-6-4-10(5-7-11)13(15)16-2/h4-7H,3,8-9H2,1-2H3
InChIKeyNEHNJMGXCDTYQS-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.81
Rot. Bonds6

About methyl 4-(2-propanoyloxyethoxy)benzoate

methyl 4-(2-propanoyloxyethoxy)benzoate (PubChem CID 59386419) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 4-(2-propanoyloxyethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-propanoyloxyethoxy)benzoate
PubChem CID59386419
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl 4-(2-propanoyloxyethoxy)benzoate
SMILESCCC(=O)OCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H16O5/c1-3-12(14)18-9-8-17-11-6-4-10(5-7-11)13(15)16-2/h4-7H,3,8-9H2,1-2H3
InChIKeyNEHNJMGXCDTYQS-UHFFFAOYSA-N
XLogP1.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308187
[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate
CID 59197110
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate
CID 21099286
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
methyl 4-[2-(fluoroamino)ethoxy]benzoate
CID 143872134
methyl 4-[3-(diethylamino)propoxy]benzoate
CID 18508138
methyl 4-[[4-(2-methoxyethoxy)phenyl]carbamoyl]benzoate
CID 17178280
[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate
CID 143562432

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-propanoyloxyethoxy)benzoate?
The IUPAC name of methyl 4-(2-propanoyloxyethoxy)benzoate (CID 59386419) is methyl 4-(2-propanoyloxyethoxy)benzoate.
What is the SMILES notation for methyl 4-(2-propanoyloxyethoxy)benzoate?
The canonical SMILES for methyl 4-(2-propanoyloxyethoxy)benzoate is CCC(=O)OCCOc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(2-propanoyloxyethoxy)benzoate?
The InChIKey is NEHNJMGXCDTYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-12(14)18-9-8-17-11-6-4-10(5-7-11)13(15)16-2/h4-7H,3,8-9H2,1-2H3.
What are the key properties of methyl 4-(2-propanoyloxyethoxy)benzoate?
methyl 4-(2-propanoyloxyethoxy)benzoate has a molecular weight of 252.27 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-propanoyloxyethoxy)benzoate is sourced from PubChem (CID 59386419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).