2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid

C14H18O6 — CID 79624013

IUPAC2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid
SMILESCCOc1cccc(C(=O)O)c1OCC(C)(C)C(=O)O
InChIInChI=1S/C14H18O6/c1-4-19-10-7-5-6-9(12(15)16)11(10)20-8-14(2,3)13(17)18/h5-7H,4,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCGSRXIBKFOEVEI-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.27
Rot. Bonds7

About 2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid

2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid (PubChem CID 79624013) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid.

Molecular Properties

Compound Name2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid
PubChem CID79624013
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid
SMILESCCOc1cccc(C(=O)O)c1OCC(C)(C)C(=O)O
InChIInChI=1S/C14H18O6/c1-4-19-10-7-5-6-9(12(15)16)11(10)20-8-14(2,3)13(17)18/h5-7H,4,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCGSRXIBKFOEVEI-UHFFFAOYSA-N
XLogP2.27
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid
CID 112611861
3-(2-ethoxy-6-formylphenoxy)-2,2-dimethylpropanoic acid
CID 79624513
2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid
CID 61481125
3-(2-ethoxyphenoxy)-2,2-dimethylpropanoic acid
CID 20985587
3-[2-ethoxy-6-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79629790
3-ethoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid
CID 115942755
3-ethoxy-2-(2-hydroxypropoxy)benzoic acid
CID 60884976
3-ethoxy-2-(2-phenylethoxy)benzoic acid
CID 43366597
2,3-bis(iodomethoxy)benzoic acid
CID 89109362
3-ethoxy-2-hydroxybenzoic acid
CID 13026922
2-ethoxybenzoic acid;zinc
CID 172723273
2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid
CID 18471117

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid?
The IUPAC name of 2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid (CID 79624013) is 2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid.
What is the SMILES notation for 2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid?
The canonical SMILES for 2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid is CCOc1cccc(C(=O)O)c1OCC(C)(C)C(=O)O.
What is the InChIKey of 2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid?
The InChIKey is CGSRXIBKFOEVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-4-19-10-7-5-6-9(12(15)16)11(10)20-8-14(2,3)13(17)18/h5-7H,4,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid?
2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid has a molecular weight of 282.29 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid is sourced from PubChem (CID 79624013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).