2-butan-2-yloxy-5-methylbenzoic acid

C12H16O3 — CID 61379818

IUPAC2-butan-2-yloxy-5-methylbenzoic acid
SMILESCCC(C)Oc1ccc(C)cc1C(=O)O
InChIInChI=1S/C12H16O3/c1-4-9(3)15-11-6-5-8(2)7-10(11)12(13)14/h5-7,9H,4H2,1-3H3,(H,13,14)
InChIKeyRPVABFPWWRQEFT-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.87
Rot. Bonds4

About 2-butan-2-yloxy-5-methylbenzoic acid

2-butan-2-yloxy-5-methylbenzoic acid (PubChem CID 61379818) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-butan-2-yloxy-5-methylbenzoic acid.

Molecular Properties

Compound Name2-butan-2-yloxy-5-methylbenzoic acid
PubChem CID61379818
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-butan-2-yloxy-5-methylbenzoic acid
SMILESCCC(C)Oc1ccc(C)cc1C(=O)O
InChIInChI=1S/C12H16O3/c1-4-9(3)15-11-6-5-8(2)7-10(11)12(13)14/h5-7,9H,4H2,1-3H3,(H,13,14)
InChIKeyRPVABFPWWRQEFT-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

5-butan-2-yl-2-butan-2-yloxybenzoic acid
CID 67568010
2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid
CID 64662565
2-(2-ethylbutoxy)-5-methylbenzoic acid
CID 82926706
1-butan-2-yloxy-2-fluoro-4-methylbenzene
CID 59391433
5-methyl-2-[1-(2-methylpropylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 45301849
3-butan-2-yloxy-2-methylbenzoic acid
CID 69219357
1-butan-2-yloxy-2,4-dimethylbenzene;ethane
CID 142890016
(2-butan-2-yloxy-5-methylphenyl)-trifluoroboranuide
CID 63678318
2-butan-2-yloxy-1,4-dimethylbenzene
CID 20737129
2-aminooxy-5-methylbenzoic acid
CID 154678313
(1R)-1-(2-butan-2-yloxy-5-methylphenyl)ethanamine
CID 63367361
1-(5-methyl-2-propan-2-yloxyphenyl)butan-1-one
CID 82052059

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-5-methylbenzoic acid?
The IUPAC name of 2-butan-2-yloxy-5-methylbenzoic acid (CID 61379818) is 2-butan-2-yloxy-5-methylbenzoic acid.
What is the SMILES notation for 2-butan-2-yloxy-5-methylbenzoic acid?
The canonical SMILES for 2-butan-2-yloxy-5-methylbenzoic acid is CCC(C)Oc1ccc(C)cc1C(=O)O.
What is the InChIKey of 2-butan-2-yloxy-5-methylbenzoic acid?
The InChIKey is RPVABFPWWRQEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-9(3)15-11-6-5-8(2)7-10(11)12(13)14/h5-7,9H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-butan-2-yloxy-5-methylbenzoic acid?
2-butan-2-yloxy-5-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 2-butan-2-yloxy-5-methylbenzoic acid is sourced from PubChem (CID 61379818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).