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

C9H14O5 — CID 545703

IUPAC2-tert-butyl-4-methyl-5-oxo-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C(=O)O)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C9H14O5/c1-8(2,3)7-13-6(12)9(4,14-7)5(10)11/h7H,1-4H3,(H,10,11)
InChIKeyDGIRJWSECFBJFP-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.78
Rot. Bonds1

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

2-tert-butyl-4-methyl-5-oxo-1,3-dioxolane-4-carboxylic acid (PubChem CID 545703) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-5-oxo-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-5-oxo-1,3-dioxolane-4-carboxylic acid
PubChem CID545703
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2-tert-butyl-4-methyl-5-oxo-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C(=O)O)OC(C(C)(C)C)OC1=O
InChIInChI=1S/C9H14O5/c1-8(2,3)7-13-6(12)9(4,14-7)5(10)11/h7H,1-4H3,(H,10,11)
InChIKeyDGIRJWSECFBJFP-UHFFFAOYSA-N
XLogP0.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-t-Butyl-5-hydroxymethyl-5-methyl-[1,3]dioxolan-4-one
CID 554337
1,3-Dioxolane-4-carboxylic acid, 2,2-dimethyl-5-oxo-
CID 10219575
2-t-Butyl-5-methyl-[1,3]dioxolane-4-carboxylic acid
CID 582907
5-Diethoxycarbonyl-2-methyldioxolane
CID 129746756
1,3-Dioxolan-4-one, 2-(1,1-dimethylethyl)-5-(1-hydroxy-1-methylethyl)-5-methyl-, (2S-trans)-
CID 550757
2-t-Butyl-5-(1-hydroxyethyl)-5-methyl-[1,3]dioxolan-4-one
CID 550949
2,2,5-Trimethyl-(1,3]dioxolane-5-carboxylic acid
CID 14530206
(4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
CID 14530207
2,4-Dimethyl-1,3-dioxolane-2,4-dicarboxylic acid
CID 17881125
2-Ethyl-1,3-dioxolane-4-carboxylic acid
CID 18685623
3,3-Dibutoxy-2-methoxy-2-methylpropanoic acid
CID 18755799
2-(1,4-Dioxan-2-yloxy)-2-methylpropanedioic acid
CID 19075768

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-5-oxo-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-methyl-5-oxo-1,3-dioxolane-4-carboxylic acid (CID 545703) is 2-tert-butyl-4-methyl-5-oxo-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-methyl-5-oxo-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-methyl-5-oxo-1,3-dioxolane-4-carboxylic acid is CC1(C(=O)O)OC(C(C)(C)C)OC1=O.
What is the InChIKey of 2-tert-butyl-4-methyl-5-oxo-1,3-dioxolane-4-carboxylic acid?
The InChIKey is DGIRJWSECFBJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-8(2,3)7-13-6(12)9(4,14-7)5(10)11/h7H,1-4H3,(H,10,11).
What are the key properties of 2-tert-butyl-4-methyl-5-oxo-1,3-dioxolane-4-carboxylic acid?
2-tert-butyl-4-methyl-5-oxo-1,3-dioxolane-4-carboxylic acid has a molecular weight of 202.21 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-5-oxo-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 545703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).