5-oxo-4-propan-2-yloxolane-2-carbonyl chloride

C8H11ClO3 — CID 72800701

IUPAC5-oxo-4-propan-2-yloxolane-2-carbonyl chloride
SMILESCC(C)C1CC(C(=O)Cl)OC1=O
InChIInChI=1S/C8H11ClO3/c1-4(2)5-3-6(7(9)10)12-8(5)11/h4-6H,3H2,1-2H3
InChIKeyVBNXNVQPNHCRDI-UHFFFAOYSA-N
MW190.63 g/mol
LogP1.34
Rot. Bonds2

About 5-oxo-4-propan-2-yloxolane-2-carbonyl chloride

5-oxo-4-propan-2-yloxolane-2-carbonyl chloride (PubChem CID 72800701) has the molecular formula C8H11ClO3 and a molecular weight of 190.63 g/mol. Its IUPAC name is 5-oxo-4-propan-2-yloxolane-2-carbonyl chloride.

Molecular Properties

Compound Name5-oxo-4-propan-2-yloxolane-2-carbonyl chloride
PubChem CID72800701
Molecular FormulaC8H11ClO3
Molecular Weight190.63 g/mol
Exact Mass190.04
IUPAC Name5-oxo-4-propan-2-yloxolane-2-carbonyl chloride
SMILESCC(C)C1CC(C(=O)Cl)OC1=O
InChIInChI=1S/C8H11ClO3/c1-4(2)5-3-6(7(9)10)12-8(5)11/h4-6H,3H2,1-2H3
InChIKeyVBNXNVQPNHCRDI-UHFFFAOYSA-N
XLogP1.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-4-propan-2-yloxolane-2-carbonyl chloride?
The IUPAC name of 5-oxo-4-propan-2-yloxolane-2-carbonyl chloride (CID 72800701) is 5-oxo-4-propan-2-yloxolane-2-carbonyl chloride.
What is the SMILES notation for 5-oxo-4-propan-2-yloxolane-2-carbonyl chloride?
The canonical SMILES for 5-oxo-4-propan-2-yloxolane-2-carbonyl chloride is CC(C)C1CC(C(=O)Cl)OC1=O.
What is the InChIKey of 5-oxo-4-propan-2-yloxolane-2-carbonyl chloride?
The InChIKey is VBNXNVQPNHCRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO3/c1-4(2)5-3-6(7(9)10)12-8(5)11/h4-6H,3H2,1-2H3.
What are the key properties of 5-oxo-4-propan-2-yloxolane-2-carbonyl chloride?
5-oxo-4-propan-2-yloxolane-2-carbonyl chloride has a molecular weight of 190.63 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-4-propan-2-yloxolane-2-carbonyl chloride is sourced from PubChem (CID 72800701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).