4-(3,3-dimethyl-5-oxooxolan-2-yl)-2-methylbut-2-enoic acid

C11H16O4 — CID 67240955

IUPAC4-(3,3-dimethyl-5-oxooxolan-2-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCC1OC(=O)CC1(C)C)C(=O)O
InChIInChI=1S/C11H16O4/c1-7(10(13)14)4-5-8-11(2,3)6-9(12)15-8/h4,8H,5-6H2,1-3H3,(H,13,14)
InChIKeyOUTYPYDBADUPFY-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.75
Rot. Bonds3

About 4-(3,3-dimethyl-5-oxooxolan-2-yl)-2-methylbut-2-enoic acid

4-(3,3-dimethyl-5-oxooxolan-2-yl)-2-methylbut-2-enoic acid (PubChem CID 67240955) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 4-(3,3-dimethyl-5-oxooxolan-2-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3,3-dimethyl-5-oxooxolan-2-yl)-2-methylbut-2-enoic acid
PubChem CID67240955
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name4-(3,3-dimethyl-5-oxooxolan-2-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCC1OC(=O)CC1(C)C)C(=O)O
InChIInChI=1S/C11H16O4/c1-7(10(13)14)4-5-8-11(2,3)6-9(12)15-8/h4,8H,5-6H2,1-3H3,(H,13,14)
InChIKeyOUTYPYDBADUPFY-UHFFFAOYSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-5-oxooxolan-2-yl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(3,3-dimethyl-5-oxooxolan-2-yl)-2-methylbut-2-enoic acid (CID 67240955) is 4-(3,3-dimethyl-5-oxooxolan-2-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(3,3-dimethyl-5-oxooxolan-2-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(3,3-dimethyl-5-oxooxolan-2-yl)-2-methylbut-2-enoic acid is CC(=CCC1OC(=O)CC1(C)C)C(=O)O.
What is the InChIKey of 4-(3,3-dimethyl-5-oxooxolan-2-yl)-2-methylbut-2-enoic acid?
The InChIKey is OUTYPYDBADUPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(10(13)14)4-5-8-11(2,3)6-9(12)15-8/h4,8H,5-6H2,1-3H3,(H,13,14).
What are the key properties of 4-(3,3-dimethyl-5-oxooxolan-2-yl)-2-methylbut-2-enoic acid?
4-(3,3-dimethyl-5-oxooxolan-2-yl)-2-methylbut-2-enoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-5-oxooxolan-2-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 67240955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).