2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

C13H16O4 — CID 69125479

IUPAC2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
SMILESCc1cccc(C(=O)OC(C)(C)C)c1C(=O)O
InChIInChI=1S/C13H16O4/c1-8-6-5-7-9(10(8)11(14)15)12(16)17-13(2,3)4/h5-7H,1-4H3,(H,14,15)
InChIKeyMUWGFVLDNQFCNE-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.65
Rot. Bonds2

About 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (PubChem CID 69125479) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
PubChem CID69125479
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
SMILESCc1cccc(C(=O)OC(C)(C)C)c1C(=O)O
InChIInChI=1S/C13H16O4/c1-8-6-5-7-9(10(8)11(14)15)12(16)17-13(2,3)4/h5-7H,1-4H3,(H,14,15)
InChIKeyMUWGFVLDNQFCNE-UHFFFAOYSA-N
XLogP2.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 70018250
tert-butyl 2-methoxy-6-methylbenzoate
CID 122173281
tert-butyl 2-methyl-6-sulfanylbenzoate
CID 170757157
2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881
tert-butyl 2-ethenyl-3-methylbenzoate
CID 172648999
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid
CID 140519484
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225
2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid
CID 21117283
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate
CID 22922977
3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid
CID 135741285

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The IUPAC name of 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (CID 69125479) is 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.
What is the SMILES notation for 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The canonical SMILES for 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is Cc1cccc(C(=O)OC(C)(C)C)c1C(=O)O.
What is the InChIKey of 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The InChIKey is MUWGFVLDNQFCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-6-5-7-9(10(8)11(14)15)12(16)17-13(2,3)4/h5-7H,1-4H3,(H,14,15).
What are the key properties of 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is sourced from PubChem (CID 69125479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).