3-(chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one

C20H26Cl2O4 — CID 139090875

IUPAC3-(chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESO=C1OC2(C=C1CCl)CCCCC2.O=C1OC2(C=C1CCl)CCCCC2
InChIInChI=1S/2C10H13ClO2/c2*11-7-8-6-10(13-9(8)12)4-2-1-3-5-10/h2*6H,1-5,7H2
InChIKeyHEMFAYQEPDBXDP-UHFFFAOYSA-N
MW401.33 g/mol
LogP4.82
Rot. Bonds2

About 3-(chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one

3-(chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 139090875) has the molecular formula C20H26Cl2O4 and a molecular weight of 401.33 g/mol. Its IUPAC name is 3-(chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID139090875
Molecular FormulaC20H26Cl2O4
Molecular Weight401.33 g/mol
Exact Mass400.12
IUPAC Name3-(chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESO=C1OC2(C=C1CCl)CCCCC2.O=C1OC2(C=C1CCl)CCCCC2
InChIInChI=1S/2C10H13ClO2/c2*11-7-8-6-10(13-9(8)12)4-2-1-3-5-10/h2*6H,1-5,7H2
InChIKeyHEMFAYQEPDBXDP-UHFFFAOYSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one with MolForge

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

Launch Full Analysis

Related Compounds

3-(Chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
CID 25139262

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one (CID 139090875) is 3-(chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one is O=C1OC2(C=C1CCl)CCCCC2.O=C1OC2(C=C1CCl)CCCCC2.
What is the InChIKey of 3-(chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is HEMFAYQEPDBXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13ClO2/c2*11-7-8-6-10(13-9(8)12)4-2-1-3-5-10/h2*6H,1-5,7H2.
What are the key properties of 3-(chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one?
3-(chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 401.33 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 139090875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).