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

C9H16O4 — CID 582907

IUPAC2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1OC(C(C)(C)C)OC1C(=O)O
InChIInChI=1S/C9H16O4/c1-5-6(7(10)11)13-8(12-5)9(2,3)4/h5-6,8H,1-4H3,(H,10,11)
InChIKeyRHLFXMKUIJIHOY-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.25
Rot. Bonds1

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

2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 582907) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid
PubChem CID582907
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1OC(C(C)(C)C)OC1C(=O)O
InChIInChI=1S/C9H16O4/c1-5-6(7(10)11)13-8(12-5)9(2,3)4/h5-6,8H,1-4H3,(H,10,11)
InChIKeyRHLFXMKUIJIHOY-UHFFFAOYSA-N
XLogP1.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium;hydride;(2R,3R)-3-methyloxirane-2-carboxylic acid
CID 175249214
(2R,4R,5R,6R)-2-tert-butyl-5,6-dimethyl-1,3-dioxan-4-ol
CID 131134310
4-methyloxetane-2,3-dicarboxylic acid
CID 89315137
bis[(2R,3S)-3-methyloxiran-2-yl]methanone
CID 11804851
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 54302978
(3R,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 91138099
(2S,3S,4R,5R,6R)-5-tert-butyl-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 167117111
potassium (2S,3S)-oxirane-2,3-dicarboxylic acid
CID 10197893
CID 173010882
CID 173010882
oxirane-2,3-dicarboxylic acid;palladium
CID 176654589
(3S,5R,6R)-3,4-dihydroxy-5,6-dimethyloxane-2-carboxylic acid
CID 153382641
2,4-dimethyloxetane-3-carboxylic acid
CID 168766151

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid (CID 582907) is 2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid is CC1OC(C(C)(C)C)OC1C(=O)O.
What is the InChIKey of 2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is RHLFXMKUIJIHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-6(7(10)11)13-8(12-5)9(2,3)4/h5-6,8H,1-4H3,(H,10,11).
What are the key properties of 2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid?
2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 188.22 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 582907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).