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

C13H16O5 — CID 112611861

IUPAC2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1OCC(C)(C)C(=O)O
InChIInChI=1S/C13H16O5/c1-8-5-4-6-9(11(14)15)10(8)18-7-13(2,3)12(16)17/h4-6H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyDLQZORGSFGBVMJ-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.18
Rot. Bonds5

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

2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid (PubChem CID 112611861) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid
PubChem CID112611861
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1OCC(C)(C)C(=O)O
InChIInChI=1S/C13H16O5/c1-8-5-4-6-9(11(14)15)10(8)18-7-13(2,3)12(16)17/h4-6H,7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyDLQZORGSFGBVMJ-UHFFFAOYSA-N
XLogP2.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid
CID 79624013
2-(3-methoxy-3-methylbutoxy)-3-methylbenzoic acid
CID 103032563
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492457
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
2-heptoxy-3-methylbenzoic acid
CID 54560597
2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid
CID 54879270
2-[(3,5-dimethylphenyl)methoxy]-3-methylbenzoic acid
CID 60911444
2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid
CID 60910926
2-[(2-tert-butyl-1,3-thiazol-4-yl)methoxy]-3-methylbenzoic acid
CID 60911184
3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid
CID 60911050
2-[(5-fluoro-2-methylphenyl)methoxy]-3-methylbenzoic acid
CID 105369808

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid?
The IUPAC name of 2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid (CID 112611861) is 2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid.
What is the SMILES notation for 2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid?
The canonical SMILES for 2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1OCC(C)(C)C(=O)O.
What is the InChIKey of 2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid?
The InChIKey is DLQZORGSFGBVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-8-5-4-6-9(11(14)15)10(8)18-7-13(2,3)12(16)17/h4-6H,7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid?
2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid is sourced from PubChem (CID 112611861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).