3,4,4,5,5-pentamethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one

C13H20O4 — CID 141167644

IUPAC3,4,4,5,5-pentamethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one
SMILESC=C(OC1(C)C(=O)OC(C)(C)C1(C)C)C(C)=O
InChIInChI=1S/C13H20O4/c1-8(14)9(2)16-13(7)10(15)17-12(5,6)11(13,3)4/h2H2,1,3-7H3
InChIKeyHNRNFDQNTDMKSD-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.23
Rot. Bonds3

About 3,4,4,5,5-pentamethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one

3,4,4,5,5-pentamethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one (PubChem CID 141167644) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3,4,4,5,5-pentamethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one.

Molecular Properties

Compound Name3,4,4,5,5-pentamethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one
PubChem CID141167644
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3,4,4,5,5-pentamethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one
SMILESC=C(OC1(C)C(=O)OC(C)(C)C1(C)C)C(C)=O
InChIInChI=1S/C13H20O4/c1-8(14)9(2)16-13(7)10(15)17-12(5,6)11(13,3)4/h2H2,1,3-7H3
InChIKeyHNRNFDQNTDMKSD-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,4,5,5-pentamethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one?
The IUPAC name of 3,4,4,5,5-pentamethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one (CID 141167644) is 3,4,4,5,5-pentamethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one.
What is the SMILES notation for 3,4,4,5,5-pentamethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one?
The canonical SMILES for 3,4,4,5,5-pentamethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one is C=C(OC1(C)C(=O)OC(C)(C)C1(C)C)C(C)=O.
What is the InChIKey of 3,4,4,5,5-pentamethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one?
The InChIKey is HNRNFDQNTDMKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-8(14)9(2)16-13(7)10(15)17-12(5,6)11(13,3)4/h2H2,1,3-7H3.
What are the key properties of 3,4,4,5,5-pentamethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one?
3,4,4,5,5-pentamethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one has a molecular weight of 240.30 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,5-pentamethyl-3-(3-oxobut-1-en-2-yloxy)oxolan-2-one is sourced from PubChem (CID 141167644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).