2-(3,3-dimethylbutoxy)-4-methylbenzoic acid

C14H20O3 — CID 61379519

IUPAC2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCCC(C)(C)C)c1
InChIInChI=1S/C14H20O3/c1-10-5-6-11(13(15)16)12(9-10)17-8-7-14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,15,16)
InChIKeyGJSWHVLTQLFHKJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.51
Rot. Bonds4

About 2-(3,3-dimethylbutoxy)-4-methylbenzoic acid

2-(3,3-dimethylbutoxy)-4-methylbenzoic acid (PubChem CID 61379519) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
PubChem CID61379519
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCCC(C)(C)C)c1
InChIInChI=1S/C14H20O3/c1-10-5-6-11(13(15)16)12(9-10)17-8-7-14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,15,16)
InChIKeyGJSWHVLTQLFHKJ-UHFFFAOYSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326212
2-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352
2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
2-(3-ethoxypropoxy)-4-methylbenzoic acid
CID 65176172
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
4-methyl-2-pent-3-ynoxybenzoic acid
CID 104804076
4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63892228
2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid
CID 114491311
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
CID 61379705
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
CID 175656787
4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 82889522

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxy)-4-methylbenzoic acid?
The IUPAC name of 2-(3,3-dimethylbutoxy)-4-methylbenzoic acid (CID 61379519) is 2-(3,3-dimethylbutoxy)-4-methylbenzoic acid.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)-4-methylbenzoic acid?
The canonical SMILES for 2-(3,3-dimethylbutoxy)-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(OCCC(C)(C)C)c1.
What is the InChIKey of 2-(3,3-dimethylbutoxy)-4-methylbenzoic acid?
The InChIKey is GJSWHVLTQLFHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10-5-6-11(13(15)16)12(9-10)17-8-7-14(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,15,16).
What are the key properties of 2-(3,3-dimethylbutoxy)-4-methylbenzoic acid?
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)-4-methylbenzoic acid is sourced from PubChem (CID 61379519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).