3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

C11H20O4 — CID 76539376

IUPAC3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H20O4/c1-10(2,3)7(8(12)13)9(14)15-11(4,5)6/h7H,1-6H3,(H,12,13)
InChIKeyQFXNKBXOFLOXRG-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.08
Rot. Bonds2

About 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (PubChem CID 76539376) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
PubChem CID76539376
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H20O4/c1-10(2,3)7(8(12)13)9(14)15-11(4,5)6/h7H,1-6H3,(H,12,13)
InChIKeyQFXNKBXOFLOXRG-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (CID 76539376) is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is CC(C)(C)OC(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The InChIKey is QFXNKBXOFLOXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-10(2,3)7(8(12)13)9(14)15-11(4,5)6/h7H,1-6H3,(H,12,13).
What are the key properties of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is sourced from PubChem (CID 76539376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).