2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid

C8H10O4 — CID 66720876

IUPAC2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid
SMILESCC(=CC1CCC(=O)O1)C(=O)O
InChIInChI=1S/C8H10O4/c1-5(8(10)11)4-6-2-3-7(9)12-6/h4,6H,2-3H2,1H3,(H,10,11)
InChIKeyHGITYQDLHOYXOU-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.72
Rot. Bonds2

About 2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid

2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid (PubChem CID 66720876) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid
PubChem CID66720876
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid
SMILESCC(=CC1CCC(=O)O1)C(=O)O
InChIInChI=1S/C8H10O4/c1-5(8(10)11)4-6-2-3-7(9)12-6/h4,6H,2-3H2,1H3,(H,10,11)
InChIKeyHGITYQDLHOYXOU-UHFFFAOYSA-N
XLogP0.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.72
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 2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid?
The IUPAC name of 2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid (CID 66720876) is 2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid is CC(=CC1CCC(=O)O1)C(=O)O.
What is the InChIKey of 2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid?
The InChIKey is HGITYQDLHOYXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5(8(10)11)4-6-2-3-7(9)12-6/h4,6H,2-3H2,1H3,(H,10,11).
What are the key properties of 2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid?
2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid has a molecular weight of 170.16 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid is sourced from PubChem (CID 66720876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).