2-methyl-5-(propan-2-yloxymethyl)benzoic acid

C12H16O3 — CID 117222052

IUPAC2-methyl-5-(propan-2-yloxymethyl)benzoic acid
SMILESCc1ccc(COC(C)C)cc1C(=O)O
InChIInChI=1S/C12H16O3/c1-8(2)15-7-10-5-4-9(3)11(6-10)12(13)14/h4-6,8H,7H2,1-3H3,(H,13,14)
InChIKeyFHKUFWURNBMAOP-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.62
Rot. Bonds4

About 2-methyl-5-(propan-2-yloxymethyl)benzoic acid

2-methyl-5-(propan-2-yloxymethyl)benzoic acid (PubChem CID 117222052) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-methyl-5-(propan-2-yloxymethyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(propan-2-yloxymethyl)benzoic acid
PubChem CID117222052
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-methyl-5-(propan-2-yloxymethyl)benzoic acid
SMILESCc1ccc(COC(C)C)cc1C(=O)O
InChIInChI=1S/C12H16O3/c1-8(2)15-7-10-5-4-9(3)11(6-10)12(13)14/h4-6,8H,7H2,1-3H3,(H,13,14)
InChIKeyFHKUFWURNBMAOP-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-4-(propan-2-yloxymethyl)benzoic acid
CID 83884862
2-fluoro-4-(propan-2-yloxymethyl)benzoic acid
CID 106698299
5-(aminooxymethyl)-2-methylbenzoic acid
CID 117278599
5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid
CID 117222030
2-methyl-5-(propan-2-yloxymethyl)phenol
CID 117222042
2-hydroxy-5-methyl-3-(propan-2-yloxymethyl)benzoic acid
CID 20826059
5-(chlorosulfonylmethyl)-2-methylbenzoic acid
CID 117374912
5-amino-2-methyl-N-[3-(propan-2-yloxymethyl)phenyl]benzamide
CID 120626212
2-methyl-5-[(5-methylpyridine-3-carbonyl)oxymethyl]benzoic acid
CID 129153326
2-methyl-N'-[4-(propan-2-yloxymethyl)benzoyl]benzohydrazide
CID 8623835
2-methoxy-5-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid
CID 66277064
2,7-bis(propan-2-yloxymethyl)anthracene
CID 176781411

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(propan-2-yloxymethyl)benzoic acid?
The IUPAC name of 2-methyl-5-(propan-2-yloxymethyl)benzoic acid (CID 117222052) is 2-methyl-5-(propan-2-yloxymethyl)benzoic acid.
What is the SMILES notation for 2-methyl-5-(propan-2-yloxymethyl)benzoic acid?
The canonical SMILES for 2-methyl-5-(propan-2-yloxymethyl)benzoic acid is Cc1ccc(COC(C)C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(propan-2-yloxymethyl)benzoic acid?
The InChIKey is FHKUFWURNBMAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(2)15-7-10-5-4-9(3)11(6-10)12(13)14/h4-6,8H,7H2,1-3H3,(H,13,14).
What are the key properties of 2-methyl-5-(propan-2-yloxymethyl)benzoic acid?
2-methyl-5-(propan-2-yloxymethyl)benzoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(propan-2-yloxymethyl)benzoic acid is sourced from PubChem (CID 117222052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).