2-methylprop-2-enoic acid;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid;oxepan-2-one

C17H26O7 — CID 19424767

IUPAC2-methylprop-2-enoic acid;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid;oxepan-2-one
SMILESC=C(C)C(=O)O.O=C(O)C1CCC2OC2C1.O=C1CCCCCO1
InChIInChI=1S/C7H10O3.C6H10O2.C4H6O2/c8-7(9)4-1-2-5-6(3-4)10-5;7-6-4-2-1-3-5-8-6;1-3(2)4(5)6/h4-6H,1-3H2,(H,8,9);1-5H2;1H2,2H3,(H,5,6)
InChIKeyHQLKESHWCJOBHA-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.39
Rot. Bonds2

About 2-methylprop-2-enoic acid;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid;oxepan-2-one

2-methylprop-2-enoic acid;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid;oxepan-2-one (PubChem CID 19424767) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid;oxepan-2-one.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid;oxepan-2-one
PubChem CID19424767
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name2-methylprop-2-enoic acid;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid;oxepan-2-one
SMILESC=C(C)C(=O)O.O=C(O)C1CCC2OC2C1.O=C1CCCCCO1
InChIInChI=1S/C7H10O3.C6H10O2.C4H6O2/c8-7(9)4-1-2-5-6(3-4)10-5;7-6-4-2-1-3-5-8-6;1-3(2)4(5)6/h4-6H,1-3H2,(H,8,9);1-5H2;1H2,2H3,(H,5,6)
InChIKeyHQLKESHWCJOBHA-UHFFFAOYSA-N
XLogP2.39
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid;oxepan-2-one?
The IUPAC name of 2-methylprop-2-enoic acid;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid;oxepan-2-one (CID 19424767) is 2-methylprop-2-enoic acid;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid;oxepan-2-one.
What is the SMILES notation for 2-methylprop-2-enoic acid;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid;oxepan-2-one?
The canonical SMILES for 2-methylprop-2-enoic acid;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid;oxepan-2-one is C=C(C)C(=O)O.O=C(O)C1CCC2OC2C1.O=C1CCCCCO1.
What is the InChIKey of 2-methylprop-2-enoic acid;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid;oxepan-2-one?
The InChIKey is HQLKESHWCJOBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C6H10O2.C4H6O2/c8-7(9)4-1-2-5-6(3-4)10-5;7-6-4-2-1-3-5-8-6;1-3(2)4(5)6/h4-6H,1-3H2,(H,8,9);1-5H2;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid;oxepan-2-one?
2-methylprop-2-enoic acid;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid;oxepan-2-one has a molecular weight of 342.39 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid;oxepan-2-one is sourced from PubChem (CID 19424767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).