2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid

C16H22O4 — CID 164898756

IUPAC2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
SMILESCc1cc(CCC(=O)OC(C)(C)C)cc(C)c1C(=O)O
InChIInChI=1S/C16H22O4/c1-10-8-12(9-11(2)14(10)15(18)19)6-7-13(17)20-16(3,4)5/h8-9H,6-7H2,1-5H3,(H,18,19)
InChIKeyNUCGETKYKJTVAT-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.28
Rot. Bonds4

About 2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid

2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid (PubChem CID 164898756) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
PubChem CID164898756
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
SMILESCc1cc(CCC(=O)OC(C)(C)C)cc(C)c1C(=O)O
InChIInChI=1S/C16H22O4/c1-10-8-12(9-11(2)14(10)15(18)19)6-7-13(17)20-16(3,4)5/h8-9H,6-7H2,1-5H3,(H,18,19)
InChIKeyNUCGETKYKJTVAT-UHFFFAOYSA-N
XLogP3.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(3-amino-4-methylphenyl)propanoate
CID 146019725
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 156541512
2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 54076744
tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate
CID 58498148
tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate
CID 22939540
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate
CID 158315004
tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate
CID 58798437
tert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate
CID 58798427
methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 66936173
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid?
The IUPAC name of 2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid (CID 164898756) is 2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid?
The canonical SMILES for 2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid is Cc1cc(CCC(=O)OC(C)(C)C)cc(C)c1C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid?
The InChIKey is NUCGETKYKJTVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-10-8-12(9-11(2)14(10)15(18)19)6-7-13(17)20-16(3,4)5/h8-9H,6-7H2,1-5H3,(H,18,19).
What are the key properties of 2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid?
2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 164898756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).