4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid

C13H18O4 — CID 107673552

IUPAC4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1OCCC(C)(C)O
InChIInChI=1S/C13H18O4/c1-9-8-10(12(14)15)4-5-11(9)17-7-6-13(2,3)16/h4-5,8,16H,6-7H2,1-3H3,(H,14,15)
InChIKeyCDIVJKPIIOIBPP-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.23
Rot. Bonds5

About 4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid

4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid (PubChem CID 107673552) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid
PubChem CID107673552
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1OCCC(C)(C)O
InChIInChI=1S/C13H18O4/c1-9-8-10(12(14)15)4-5-11(9)17-7-6-13(2,3)16/h4-5,8,16H,6-7H2,1-3H3,(H,14,15)
InChIKeyCDIVJKPIIOIBPP-UHFFFAOYSA-N
XLogP2.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605
4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid
CID 107673941
4-but-3-ynoxy-3-methylbenzoic acid
CID 106794680
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid
CID 104651443
4-[2-(2-chlorophenoxy)ethoxy]-3-methylbenzoic acid
CID 107673991
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid
CID 62702591

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid?
The IUPAC name of 4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid (CID 107673552) is 4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid.
What is the SMILES notation for 4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid?
The canonical SMILES for 4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1OCCC(C)(C)O.
What is the InChIKey of 4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid?
The InChIKey is CDIVJKPIIOIBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9-8-10(12(14)15)4-5-11(9)17-7-6-13(2,3)16/h4-5,8,16H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid?
4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid is sourced from PubChem (CID 107673552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).