3-butan-2-yloxy-2-methylbenzoic acid

C12H16O3 — CID 69219357

IUPAC3-butan-2-yloxy-2-methylbenzoic acid
SMILESCCC(C)Oc1cccc(C(=O)O)c1C
InChIInChI=1S/C12H16O3/c1-4-8(2)15-11-7-5-6-10(9(11)3)12(13)14/h5-8H,4H2,1-3H3,(H,13,14)
InChIKeyLTXKMDPMKKATTR-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.87
Rot. Bonds4

About 3-butan-2-yloxy-2-methylbenzoic acid

3-butan-2-yloxy-2-methylbenzoic acid (PubChem CID 69219357) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-butan-2-yloxy-2-methylbenzoic acid.

Molecular Properties

Compound Name3-butan-2-yloxy-2-methylbenzoic acid
PubChem CID69219357
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-butan-2-yloxy-2-methylbenzoic acid
SMILESCCC(C)Oc1cccc(C(=O)O)c1C
InChIInChI=1S/C12H16O3/c1-4-8(2)15-11-7-5-6-10(9(11)3)12(13)14/h5-8H,4H2,1-3H3,(H,13,14)
InChIKeyLTXKMDPMKKATTR-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yloxy-2-nitrobenzoic acid
CID 115541024
2-methyl-3-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 82810097
2-butan-2-yloxy-5-methylbenzoic acid
CID 61379818
2-methyl-3-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 82826497
2-butan-2-yloxybenzoyl chloride
CID 134306055
2-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 82826951
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
3-acetyloxy-2-methylbenzoic acid
CID 3798557
3-hexoxy-2-methylbenzoic acid
CID 82826739
2-methyl-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 69362108
3-acetyloxy-2-methylbenzoic acid;hydrochloride
CID 172770028
5-butan-2-yl-2-butan-2-yloxybenzoic acid
CID 67568010

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-2-methylbenzoic acid?
The IUPAC name of 3-butan-2-yloxy-2-methylbenzoic acid (CID 69219357) is 3-butan-2-yloxy-2-methylbenzoic acid.
What is the SMILES notation for 3-butan-2-yloxy-2-methylbenzoic acid?
The canonical SMILES for 3-butan-2-yloxy-2-methylbenzoic acid is CCC(C)Oc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-butan-2-yloxy-2-methylbenzoic acid?
The InChIKey is LTXKMDPMKKATTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-8(2)15-11-7-5-6-10(9(11)3)12(13)14/h5-8H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-butan-2-yloxy-2-methylbenzoic acid?
3-butan-2-yloxy-2-methylbenzoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-2-methylbenzoic acid is sourced from PubChem (CID 69219357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).