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

C13H22O4 — CID 79918061

IUPAC4-(3-ethoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one
SMILESCCOCCC(=O)C1C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C13H22O4/c1-6-16-8-7-9(14)10-11(15)13(4,5)17-12(10,2)3/h10H,6-8H2,1-5H3
InChIKeyTYWCMODDCSPLQY-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.75
Rot. Bonds5

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

4-(3-ethoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one (PubChem CID 79918061) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-(3-ethoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one.

Molecular Properties

Compound Name4-(3-ethoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one
PubChem CID79918061
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-(3-ethoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one
SMILESCCOCCC(=O)C1C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C13H22O4/c1-6-16-8-7-9(14)10-11(15)13(4,5)17-12(10,2)3/h10H,6-8H2,1-5H3
InChIKeyTYWCMODDCSPLQY-UHFFFAOYSA-N
XLogP1.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one?
The IUPAC name of 4-(3-ethoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one (CID 79918061) is 4-(3-ethoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one.
What is the SMILES notation for 4-(3-ethoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one?
The canonical SMILES for 4-(3-ethoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one is CCOCCC(=O)C1C(=O)C(C)(C)OC1(C)C.
What is the InChIKey of 4-(3-ethoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one?
The InChIKey is TYWCMODDCSPLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-16-8-7-9(14)10-11(15)13(4,5)17-12(10,2)3/h10H,6-8H2,1-5H3.
What are the key properties of 4-(3-ethoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one?
4-(3-ethoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one has a molecular weight of 242.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxypropanoyl)-2,2,5,5-tetramethyloxolan-3-one is sourced from PubChem (CID 79918061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).