(3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one

C9H13ClO2 — CID 14594385

IUPAC(3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one
SMILESCCC1/C(=C\Cl)C(=O)OC1(C)C
InChIInChI=1S/C9H13ClO2/c1-4-7-6(5-10)8(11)12-9(7,2)3/h5,7H,4H2,1-3H3/b6-5+
InChIKeyVRUUWDLSKRJNLH-AATRIKPKSA-N
MW188.65 g/mol
LogP2.47
Rot. Bonds1

About (3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one

(3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one (PubChem CID 14594385) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is (3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one
PubChem CID14594385
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name(3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one
SMILESCCC1/C(=C\Cl)C(=O)OC1(C)C
InChIInChI=1S/C9H13ClO2/c1-4-7-6(5-10)8(11)12-9(7,2)3/h5,7H,4H2,1-3H3/b6-5+
InChIKeyVRUUWDLSKRJNLH-AATRIKPKSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one?
The IUPAC name of (3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one (CID 14594385) is (3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one.
What is the SMILES notation for (3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one?
The canonical SMILES for (3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one is CCC1/C(=C\Cl)C(=O)OC1(C)C.
What is the InChIKey of (3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one?
The InChIKey is VRUUWDLSKRJNLH-AATRIKPKSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-4-7-6(5-10)8(11)12-9(7,2)3/h5,7H,4H2,1-3H3/b6-5+.
What are the key properties of (3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one?
(3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one has a molecular weight of 188.65 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(chloromethylidene)-4-ethyl-5,5-dimethyloxolan-2-one is sourced from PubChem (CID 14594385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).