(3Z)-3-(1-chloropentylidene)-1-oxaspiro[3.4]octan-2-one

C12H17ClO2 — CID 11229940

IUPAC(3Z)-3-(1-chloropentylidene)-1-oxaspiro[3.4]octan-2-one
SMILESCCCC/C(Cl)=C1/C(=O)OC12CCCC2
InChIInChI=1S/C12H17ClO2/c1-2-3-6-9(13)10-11(14)15-12(10)7-4-5-8-12/h2-8H2,1H3/b10-9+
InChIKeyZZYAOZBPCCHYBE-MDZDMXLPSA-N
MW228.72 g/mol
LogP3.54
Rot. Bonds3

About (3Z)-3-(1-chloropentylidene)-1-oxaspiro[3.4]octan-2-one

(3Z)-3-(1-chloropentylidene)-1-oxaspiro[3.4]octan-2-one (PubChem CID 11229940) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is (3Z)-3-(1-chloropentylidene)-1-oxaspiro[3.4]octan-2-one.

Molecular Properties

Compound Name(3Z)-3-(1-chloropentylidene)-1-oxaspiro[3.4]octan-2-one
PubChem CID11229940
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name(3Z)-3-(1-chloropentylidene)-1-oxaspiro[3.4]octan-2-one
SMILESCCCC/C(Cl)=C1/C(=O)OC12CCCC2
InChIInChI=1S/C12H17ClO2/c1-2-3-6-9(13)10-11(14)15-12(10)7-4-5-8-12/h2-8H2,1H3/b10-9+
InChIKeyZZYAOZBPCCHYBE-MDZDMXLPSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-3-(1-chloropentylidene)-1-oxaspiro[3.4]octan-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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-chloropentylidene)-1-oxaspiro[3.4]octan-2-one?
The IUPAC name of (3Z)-3-(1-chloropentylidene)-1-oxaspiro[3.4]octan-2-one (CID 11229940) is (3Z)-3-(1-chloropentylidene)-1-oxaspiro[3.4]octan-2-one.
What is the SMILES notation for (3Z)-3-(1-chloropentylidene)-1-oxaspiro[3.4]octan-2-one?
The canonical SMILES for (3Z)-3-(1-chloropentylidene)-1-oxaspiro[3.4]octan-2-one is CCCC/C(Cl)=C1/C(=O)OC12CCCC2.
What is the InChIKey of (3Z)-3-(1-chloropentylidene)-1-oxaspiro[3.4]octan-2-one?
The InChIKey is ZZYAOZBPCCHYBE-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-2-3-6-9(13)10-11(14)15-12(10)7-4-5-8-12/h2-8H2,1H3/b10-9+.
What are the key properties of (3Z)-3-(1-chloropentylidene)-1-oxaspiro[3.4]octan-2-one?
(3Z)-3-(1-chloropentylidene)-1-oxaspiro[3.4]octan-2-one has a molecular weight of 228.72 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-chloropentylidene)-1-oxaspiro[3.4]octan-2-one is sourced from PubChem (CID 11229940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).