5-tert-butyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid

C11H20O4 — CID 15372076

IUPAC5-tert-butyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)OC(C(C)(C)C)C(C)(C(=O)O)O1
InChIInChI=1S/C11H20O4/c1-9(2,3)7-11(6,8(12)13)15-10(4,5)14-7/h7H,1-6H3,(H,12,13)
InChIKeyYFXNWYVRQICADZ-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.03
Rot. Bonds1

About 5-tert-butyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid

5-tert-butyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 15372076) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-tert-butyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID15372076
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name5-tert-butyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)OC(C(C)(C)C)C(C)(C(=O)O)O1
InChIInChI=1S/C11H20O4/c1-9(2,3)7-11(6,8(12)13)15-10(4,5)14-7/h7H,1-6H3,(H,12,13)
InChIKeyYFXNWYVRQICADZ-UHFFFAOYSA-N
XLogP2.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,4,5-Tetramethyl-1,3-dioxolane-4-carboxylic acid
CID 14530204
Tetramethyl-1,3-dioxolane-4-carboxylic acid
CID 67255291
(2S,3R)-Ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,3-dihydroxy-2-methylpropanoate
CID 52987879
ethyl (2S,3S)-3-hydroxy-4,4-dimethyloxolane-2-carboxylate
CID 11030564
(3R,5S,6S)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 11460073
ethyl (2S,3S)-3-hydroxy-3,4,4-trimethyloxolane-2-carboxylate
CID 11805767
(4S,5S)-2,2,5-trimethyl-4-propan-2-yl-1,3-dioxolane-4-carboxylic acid
CID 57413489
Erythro-2,3-(isopropylidenedioxy)-2-methylvaleric acid
CID 85393293
(3R,5S,6S)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
CID 101159526
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-2-methyl-3-oxopropanoate
CID 134862110
tert-butyl (2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate
CID 134930572
tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-(hydroxymethyl)propanoate
CID 134934884

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid (CID 15372076) is 5-tert-butyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid is CC1(C)OC(C(C)(C)C)C(C)(C(=O)O)O1.
What is the InChIKey of 5-tert-butyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is YFXNWYVRQICADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-9(2,3)7-11(6,8(12)13)15-10(4,5)14-7/h7H,1-6H3,(H,12,13).
What are the key properties of 5-tert-butyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
5-tert-butyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 216.28 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 15372076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).