oxolan-2-ylmethyl 3-methyl-2-oxobut-3-enoate

C10H14O4 — CID 21299975

IUPACoxolan-2-ylmethyl 3-methyl-2-oxobut-3-enoate
SMILESC=C(C)C(=O)C(=O)OCC1CCCO1
InChIInChI=1S/C10H14O4/c1-7(2)9(11)10(12)14-6-8-4-3-5-13-8/h8H,1,3-6H2,2H3
InChIKeySMZKBXWQNIFCLA-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.85
Rot. Bonds4

About oxolan-2-ylmethyl 3-methyl-2-oxobut-3-enoate

oxolan-2-ylmethyl 3-methyl-2-oxobut-3-enoate (PubChem CID 21299975) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is oxolan-2-ylmethyl 3-methyl-2-oxobut-3-enoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 3-methyl-2-oxobut-3-enoate
PubChem CID21299975
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameoxolan-2-ylmethyl 3-methyl-2-oxobut-3-enoate
SMILESC=C(C)C(=O)C(=O)OCC1CCCO1
InChIInChI=1S/C10H14O4/c1-7(2)9(11)10(12)14-6-8-4-3-5-13-8/h8H,1,3-6H2,2H3
InChIKeySMZKBXWQNIFCLA-UHFFFAOYSA-N
XLogP0.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 3-methyl-2-oxobut-3-enoate?
The IUPAC name of oxolan-2-ylmethyl 3-methyl-2-oxobut-3-enoate (CID 21299975) is oxolan-2-ylmethyl 3-methyl-2-oxobut-3-enoate.
What is the SMILES notation for oxolan-2-ylmethyl 3-methyl-2-oxobut-3-enoate?
The canonical SMILES for oxolan-2-ylmethyl 3-methyl-2-oxobut-3-enoate is C=C(C)C(=O)C(=O)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl 3-methyl-2-oxobut-3-enoate?
The InChIKey is SMZKBXWQNIFCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(2)9(11)10(12)14-6-8-4-3-5-13-8/h8H,1,3-6H2,2H3.
What are the key properties of oxolan-2-ylmethyl 3-methyl-2-oxobut-3-enoate?
oxolan-2-ylmethyl 3-methyl-2-oxobut-3-enoate has a molecular weight of 198.22 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 3-methyl-2-oxobut-3-enoate is sourced from PubChem (CID 21299975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).