3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid

C12H14O5 — CID 69129941

IUPAC3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
SMILESCCOC(=O)c1cc(COC)cc(C(=O)O)c1
InChIInChI=1S/C12H14O5/c1-3-17-12(15)10-5-8(7-16-2)4-9(6-10)11(13)14/h4-6H,3,7H2,1-2H3,(H,13,14)
InChIKeyYJTKJZLNLBHHTC-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.71
Rot. Bonds5

About 3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid

3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid (PubChem CID 69129941) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
PubChem CID69129941
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
SMILESCCOC(=O)c1cc(COC)cc(C(=O)O)c1
InChIInChI=1S/C12H14O5/c1-3-17-12(15)10-5-8(7-16-2)4-9(6-10)11(13)14/h4-6H,3,7H2,1-2H3,(H,13,14)
InChIKeyYJTKJZLNLBHHTC-UHFFFAOYSA-N
XLogP1.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
CID 69129934
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
ethyl 3-cyano-5-(methoxymethyl)benzoate
CID 22996220
ethyl 3-(methoxymethyl)-5-[methyl(propyl)carbamoyl]benzoate
CID 68814471
3-[[3-ethoxycarbonyl-5-(methoxymethyl)anilino]methyl]benzoic acid
CID 122034668
diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate
CID 59899867
3-(3-bromo-2-oxopropyl)-5-ethoxycarbonylbenzoic acid
CID 134640837
3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
CID 87513619
3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid
CID 10766489
2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122067804
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid?
The IUPAC name of 3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid (CID 69129941) is 3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid?
The canonical SMILES for 3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid is CCOC(=O)c1cc(COC)cc(C(=O)O)c1.
What is the InChIKey of 3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid?
The InChIKey is YJTKJZLNLBHHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-17-12(15)10-5-8(7-16-2)4-9(6-10)11(13)14/h4-6H,3,7H2,1-2H3,(H,13,14).
What are the key properties of 3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid?
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid is sourced from PubChem (CID 69129941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).