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

C12H18O3 — CID 79915659

IUPAC4-(cyclopropanecarbonyl)-2,2,5,5-tetramethyloxolan-3-one
SMILESCC1(C)OC(C)(C)C(C(=O)C2CC2)C1=O
InChIInChI=1S/C12H18O3/c1-11(2)8(9(13)7-5-6-7)10(14)12(3,4)15-11/h7-8H,5-6H2,1-4H3
InChIKeyHCJGKZYTRKUFRM-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.74
Rot. Bonds2

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

4-(cyclopropanecarbonyl)-2,2,5,5-tetramethyloxolan-3-one (PubChem CID 79915659) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-(cyclopropanecarbonyl)-2,2,5,5-tetramethyloxolan-3-one.

Molecular Properties

Compound Name4-(cyclopropanecarbonyl)-2,2,5,5-tetramethyloxolan-3-one
PubChem CID79915659
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-(cyclopropanecarbonyl)-2,2,5,5-tetramethyloxolan-3-one
SMILESCC1(C)OC(C)(C)C(C(=O)C2CC2)C1=O
InChIInChI=1S/C12H18O3/c1-11(2)8(9(13)7-5-6-7)10(14)12(3,4)15-11/h7-8H,5-6H2,1-4H3
InChIKeyHCJGKZYTRKUFRM-UHFFFAOYSA-N
XLogP1.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(cyclopropanecarbonyl)-2,2,5,5-tetramethyloxolan-3-one?
The IUPAC name of 4-(cyclopropanecarbonyl)-2,2,5,5-tetramethyloxolan-3-one (CID 79915659) is 4-(cyclopropanecarbonyl)-2,2,5,5-tetramethyloxolan-3-one.
What is the SMILES notation for 4-(cyclopropanecarbonyl)-2,2,5,5-tetramethyloxolan-3-one?
The canonical SMILES for 4-(cyclopropanecarbonyl)-2,2,5,5-tetramethyloxolan-3-one is CC1(C)OC(C)(C)C(C(=O)C2CC2)C1=O.
What is the InChIKey of 4-(cyclopropanecarbonyl)-2,2,5,5-tetramethyloxolan-3-one?
The InChIKey is HCJGKZYTRKUFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-11(2)8(9(13)7-5-6-7)10(14)12(3,4)15-11/h7-8H,5-6H2,1-4H3.
What are the key properties of 4-(cyclopropanecarbonyl)-2,2,5,5-tetramethyloxolan-3-one?
4-(cyclopropanecarbonyl)-2,2,5,5-tetramethyloxolan-3-one has a molecular weight of 210.27 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropanecarbonyl)-2,2,5,5-tetramethyloxolan-3-one is sourced from PubChem (CID 79915659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).