4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid

C17H24O4 — CID 10779992

IUPAC4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid
SMILESCC1(C)COC(c2ccc(C(=O)O)cc2)(C(C)(C)C)OC1
InChIInChI=1S/C17H24O4/c1-15(2,3)17(20-10-16(4,5)11-21-17)13-8-6-12(7-9-13)14(18)19/h6-9H,10-11H2,1-5H3,(H,18,19)
InChIKeyCHZXQSCNDMEQOY-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.66
Rot. Bonds2

About 4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid

4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid (PubChem CID 10779992) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid
PubChem CID10779992
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid
SMILESCC1(C)COC(c2ccc(C(=O)O)cc2)(C(C)(C)C)OC1
InChIInChI=1S/C17H24O4/c1-15(2,3)17(20-10-16(4,5)11-21-17)13-8-6-12(7-9-13)14(18)19/h6-9H,10-11H2,1-5H3,(H,18,19)
InChIKeyCHZXQSCNDMEQOY-UHFFFAOYSA-N
XLogP3.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)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

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid?
The IUPAC name of 4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid (CID 10779992) is 4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid.
What is the SMILES notation for 4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid?
The canonical SMILES for 4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid is CC1(C)COC(c2ccc(C(=O)O)cc2)(C(C)(C)C)OC1.
What is the InChIKey of 4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid?
The InChIKey is CHZXQSCNDMEQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-15(2,3)17(20-10-16(4,5)11-21-17)13-8-6-12(7-9-13)14(18)19/h6-9H,10-11H2,1-5H3,(H,18,19).
What are the key properties of 4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid?
4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid is sourced from PubChem (CID 10779992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).