(3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one

C7H8Cl2O2 — CID 10330271

IUPAC(3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one
SMILESC/C(Cl)=C1\C(=O)OCC1CCl
InChIInChI=1S/C7H8Cl2O2/c1-4(9)6-5(2-8)3-11-7(6)10/h5H,2-3H2,1H3/b6-4+
InChIKeyWRNQVDMIXFYAGT-GQCTYLIASA-N
MW195.04 g/mol
LogP1.91
Rot. Bonds1

About (3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one

(3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one (PubChem CID 10330271) has the molecular formula C7H8Cl2O2 and a molecular weight of 195.04 g/mol. Its IUPAC name is (3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one
PubChem CID10330271
Molecular FormulaC7H8Cl2O2
Molecular Weight195.04 g/mol
Exact Mass193.99
IUPAC Name(3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one
SMILESC/C(Cl)=C1\C(=O)OCC1CCl
InChIInChI=1S/C7H8Cl2O2/c1-4(9)6-5(2-8)3-11-7(6)10/h5H,2-3H2,1H3/b6-4+
InChIKeyWRNQVDMIXFYAGT-GQCTYLIASA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.04
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z,4R)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one
CID 102394958
(3E,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one
CID 135055930
(3E,4R)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one
CID 135060044
(3Z,4R)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one
CID 135060048
(3Z)-3-(1-chloro-2-methoxyethylidene)-4-(chloromethyl)oxolan-2-one
CID 154711919
(3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one
CID 10421645
(3Z)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one
CID 10421646
(3Z)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one
CID 10442638
(3Z)-3-(1-chloroethylidene)-4-methyloxolan-2-one
CID 101840509
(3Z)-3-(1-chlorohexylidene)-4-methyloxolan-2-one
CID 101840512
(3Z,4R)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one
CID 102394959
(3Z)-4-(2-chloroethyl)-3-(1-chloroethylidene)oxolan-2-one
CID 102394962

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one?
The IUPAC name of (3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one (CID 10330271) is (3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one.
What is the SMILES notation for (3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one?
The canonical SMILES for (3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one is C/C(Cl)=C1\C(=O)OCC1CCl.
What is the InChIKey of (3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one?
The InChIKey is WRNQVDMIXFYAGT-GQCTYLIASA-N. The full InChI is InChI=1S/C7H8Cl2O2/c1-4(9)6-5(2-8)3-11-7(6)10/h5H,2-3H2,1H3/b6-4+.
What are the key properties of (3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one?
(3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one has a molecular weight of 195.04 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-chloroethylidene)-4-(chloromethyl)oxolan-2-one is sourced from PubChem (CID 10330271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).