4-(3-methoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one

C12H20O4 — CID 79918261

IUPAC4-(3-methoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one
SMILESCOCCC(=O)C1C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C12H20O4/c1-11(2)9(8(13)6-7-15-5)10(14)12(3,4)16-11/h9H,6-7H2,1-5H3
InChIKeyYNFLSFYCMVUNNO-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.36
Rot. Bonds4

About 4-(3-methoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one

4-(3-methoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one (PubChem CID 79918261) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-(3-methoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one.

Molecular Properties

Compound Name4-(3-methoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one
PubChem CID79918261
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4-(3-methoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one
SMILESCOCCC(=O)C1C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C12H20O4/c1-11(2)9(8(13)6-7-15-5)10(14)12(3,4)16-11/h9H,6-7H2,1-5H3
InChIKeyYNFLSFYCMVUNNO-UHFFFAOYSA-N
XLogP1.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one?
The IUPAC name of 4-(3-methoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one (CID 79918261) is 4-(3-methoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one.
What is the SMILES notation for 4-(3-methoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one?
The canonical SMILES for 4-(3-methoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one is COCCC(=O)C1C(=O)C(C)(C)OC1(C)C.
What is the InChIKey of 4-(3-methoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one?
The InChIKey is YNFLSFYCMVUNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-11(2)9(8(13)6-7-15-5)10(14)12(3,4)16-11/h9H,6-7H2,1-5H3.
What are the key properties of 4-(3-methoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one?
4-(3-methoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one has a molecular weight of 228.29 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one is sourced from PubChem (CID 79918261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).