2-tert-butyl-2-phenyl-1,3-dioxane-4-carboxylic acid

C15H20O4 — CID 174209977

IUPAC2-tert-butyl-2-phenyl-1,3-dioxane-4-carboxylic acid
SMILESCC(C)(C)C1(c2ccccc2)OCCC(C(=O)O)O1
InChIInChI=1S/C15H20O4/c1-14(2,3)15(11-7-5-4-6-8-11)18-10-9-12(19-15)13(16)17/h4-8,12H,9-10H2,1-3H3,(H,16,17)
InChIKeyQUONJDVSEKNUMO-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.78
Rot. Bonds2

About 2-tert-butyl-2-phenyl-1,3-dioxane-4-carboxylic acid

2-tert-butyl-2-phenyl-1,3-dioxane-4-carboxylic acid (PubChem CID 174209977) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-tert-butyl-2-phenyl-1,3-dioxane-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2-phenyl-1,3-dioxane-4-carboxylic acid
PubChem CID174209977
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-tert-butyl-2-phenyl-1,3-dioxane-4-carboxylic acid
SMILESCC(C)(C)C1(c2ccccc2)OCCC(C(=O)O)O1
InChIInChI=1S/C15H20O4/c1-14(2,3)15(11-7-5-4-6-8-11)18-10-9-12(19-15)13(16)17/h4-8,12H,9-10H2,1-3H3,(H,16,17)
InChIKeyQUONJDVSEKNUMO-UHFFFAOYSA-N
XLogP2.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-2-hydroxy-4-phenyl-1,3,2-dioxaphosphetane
CID 141057918
(2R,3R)-2-tert-butyl-3-iodo-2-phenyloxolane
CID 53242306
4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)benzoic acid
CID 10779992
(3R)-2,2-diphenyloxolan-3-ol
CID 125490634
bis(2-phenyl-1,3-dioxan-2-yl)methanone
CID 175026730
cis-(1R,2S)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 94252591
4,10-diphenyl-1,5,7,11-tetraoxaspiro[5.5]undecane
CID 18766936
cis-(1S,2R)-2-methyl-2-phenylcyclopropane-1-carboxylic acid
CID 94252590
tert-butyl 4-(2-phenyloxiran-2-yl)piperidine-1-carboxylate
CID 102537824
2-(3-fluorophenyl)-2-methyloxolane-3-carboxylic acid
CID 105481638
cis-(1R,2S)-2-methyl-2-phenylcyclopropan-1-ol
CID 121227035
2-(2-tert-butyl-1,3-dioxolan-2-yl)-1-phenylethanone
CID 14491690

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-phenyl-1,3-dioxane-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-2-phenyl-1,3-dioxane-4-carboxylic acid (CID 174209977) is 2-tert-butyl-2-phenyl-1,3-dioxane-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2-phenyl-1,3-dioxane-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2-phenyl-1,3-dioxane-4-carboxylic acid is CC(C)(C)C1(c2ccccc2)OCCC(C(=O)O)O1.
What is the InChIKey of 2-tert-butyl-2-phenyl-1,3-dioxane-4-carboxylic acid?
The InChIKey is QUONJDVSEKNUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-14(2,3)15(11-7-5-4-6-8-11)18-10-9-12(19-15)13(16)17/h4-8,12H,9-10H2,1-3H3,(H,16,17).
What are the key properties of 2-tert-butyl-2-phenyl-1,3-dioxane-4-carboxylic acid?
2-tert-butyl-2-phenyl-1,3-dioxane-4-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-phenyl-1,3-dioxane-4-carboxylic acid is sourced from PubChem (CID 174209977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).