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

C10H14O4 — CID 66772562

IUPAC3-(2,2-dimethyl-5-oxooxolan-3-yl)-2-methylprop-2-enoic acid
SMILESCC(=CC1CC(=O)OC1(C)C)C(=O)O
InChIInChI=1S/C10H14O4/c1-6(9(12)13)4-7-5-8(11)14-10(7,2)3/h4,7H,5H2,1-3H3,(H,12,13)
InChIKeyDNTIVUMWCBMMAE-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.36
Rot. Bonds2

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

3-(2,2-dimethyl-5-oxooxolan-3-yl)-2-methylprop-2-enoic acid (PubChem CID 66772562) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-(2,2-dimethyl-5-oxooxolan-3-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-5-oxooxolan-3-yl)-2-methylprop-2-enoic acid
PubChem CID66772562
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3-(2,2-dimethyl-5-oxooxolan-3-yl)-2-methylprop-2-enoic acid
SMILESCC(=CC1CC(=O)OC1(C)C)C(=O)O
InChIInChI=1S/C10H14O4/c1-6(9(12)13)4-7-5-8(11)14-10(7,2)3/h4,7H,5H2,1-3H3,(H,12,13)
InChIKeyDNTIVUMWCBMMAE-UHFFFAOYSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.36
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 3-(2,2-dimethyl-5-oxooxolan-3-yl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(2,2-dimethyl-5-oxooxolan-3-yl)-2-methylprop-2-enoic acid (CID 66772562) is 3-(2,2-dimethyl-5-oxooxolan-3-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-5-oxooxolan-3-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(2,2-dimethyl-5-oxooxolan-3-yl)-2-methylprop-2-enoic acid is CC(=CC1CC(=O)OC1(C)C)C(=O)O.
What is the InChIKey of 3-(2,2-dimethyl-5-oxooxolan-3-yl)-2-methylprop-2-enoic acid?
The InChIKey is DNTIVUMWCBMMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6(9(12)13)4-7-5-8(11)14-10(7,2)3/h4,7H,5H2,1-3H3,(H,12,13).
What are the key properties of 3-(2,2-dimethyl-5-oxooxolan-3-yl)-2-methylprop-2-enoic acid?
3-(2,2-dimethyl-5-oxooxolan-3-yl)-2-methylprop-2-enoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-5-oxooxolan-3-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 66772562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).