oxolan-2-ylmethyl 2-carbonochloridoyl-2-ethylbutanoate

C12H19ClO4 — CID 91695623

IUPACoxolan-2-ylmethyl 2-carbonochloridoyl-2-ethylbutanoate
SMILESCCC(CC)(C(=O)Cl)C(=O)OCC1CCCO1
InChIInChI=1S/C12H19ClO4/c1-3-12(4-2,10(13)14)11(15)17-8-9-6-5-7-16-9/h9H,3-8H2,1-2H3
InChIKeyFOCBRGCNKDVDQH-UHFFFAOYSA-N
MW262.73 g/mol
LogP2.28
Rot. Bonds6

About oxolan-2-ylmethyl 2-carbonochloridoyl-2-ethylbutanoate

oxolan-2-ylmethyl 2-carbonochloridoyl-2-ethylbutanoate (PubChem CID 91695623) has the molecular formula C12H19ClO4 and a molecular weight of 262.73 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-carbonochloridoyl-2-ethylbutanoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2-carbonochloridoyl-2-ethylbutanoate
PubChem CID91695623
Molecular FormulaC12H19ClO4
Molecular Weight262.73 g/mol
Exact Mass262.10
IUPAC Nameoxolan-2-ylmethyl 2-carbonochloridoyl-2-ethylbutanoate
SMILESCCC(CC)(C(=O)Cl)C(=O)OCC1CCCO1
InChIInChI=1S/C12H19ClO4/c1-3-12(4-2,10(13)14)11(15)17-8-9-6-5-7-16-9/h9H,3-8H2,1-2H3
InChIKeyFOCBRGCNKDVDQH-UHFFFAOYSA-N
XLogP2.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.73
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze oxolan-2-ylmethyl 2-carbonochloridoyl-2-ethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2-carbonochloridoyl-2-ethylbutanoate?
The IUPAC name of oxolan-2-ylmethyl 2-carbonochloridoyl-2-ethylbutanoate (CID 91695623) is oxolan-2-ylmethyl 2-carbonochloridoyl-2-ethylbutanoate.
What is the SMILES notation for oxolan-2-ylmethyl 2-carbonochloridoyl-2-ethylbutanoate?
The canonical SMILES for oxolan-2-ylmethyl 2-carbonochloridoyl-2-ethylbutanoate is CCC(CC)(C(=O)Cl)C(=O)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl 2-carbonochloridoyl-2-ethylbutanoate?
The InChIKey is FOCBRGCNKDVDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO4/c1-3-12(4-2,10(13)14)11(15)17-8-9-6-5-7-16-9/h9H,3-8H2,1-2H3.
What are the key properties of oxolan-2-ylmethyl 2-carbonochloridoyl-2-ethylbutanoate?
oxolan-2-ylmethyl 2-carbonochloridoyl-2-ethylbutanoate has a molecular weight of 262.73 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2-carbonochloridoyl-2-ethylbutanoate is sourced from PubChem (CID 91695623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).