4-O-(2,2-dichloroethyl) 1-O-hex-5-enyl butanedioate

C12H18Cl2O4 — CID 91701496

IUPAC4-O-(2,2-dichloroethyl) 1-O-hex-5-enyl butanedioate
SMILESC=CCCCCOC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C12H18Cl2O4/c1-2-3-4-5-8-17-11(15)6-7-12(16)18-9-10(13)14/h2,10H,1,3-9H2
InChIKeyXTVYLAJSHRJWKH-UHFFFAOYSA-N
MW297.18 g/mol
LogP3.01
Rot. Bonds10

About 4-O-(2,2-dichloroethyl) 1-O-hex-5-enyl butanedioate

4-O-(2,2-dichloroethyl) 1-O-hex-5-enyl butanedioate (PubChem CID 91701496) has the molecular formula C12H18Cl2O4 and a molecular weight of 297.18 g/mol. Its IUPAC name is 4-O-(2,2-dichloroethyl) 1-O-hex-5-enyl butanedioate.

Molecular Properties

Compound Name4-O-(2,2-dichloroethyl) 1-O-hex-5-enyl butanedioate
PubChem CID91701496
Molecular FormulaC12H18Cl2O4
Molecular Weight297.18 g/mol
Exact Mass296.06
IUPAC Name4-O-(2,2-dichloroethyl) 1-O-hex-5-enyl butanedioate
SMILESC=CCCCCOC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C12H18Cl2O4/c1-2-3-4-5-8-17-11(15)6-7-12(16)18-9-10(13)14/h2,10H,1,3-9H2
InChIKeyXTVYLAJSHRJWKH-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-dichloroethyl) 1-O-hex-5-enyl butanedioate?
The IUPAC name of 4-O-(2,2-dichloroethyl) 1-O-hex-5-enyl butanedioate (CID 91701496) is 4-O-(2,2-dichloroethyl) 1-O-hex-5-enyl butanedioate.
What is the SMILES notation for 4-O-(2,2-dichloroethyl) 1-O-hex-5-enyl butanedioate?
The canonical SMILES for 4-O-(2,2-dichloroethyl) 1-O-hex-5-enyl butanedioate is C=CCCCCOC(=O)CCC(=O)OCC(Cl)Cl.
What is the InChIKey of 4-O-(2,2-dichloroethyl) 1-O-hex-5-enyl butanedioate?
The InChIKey is XTVYLAJSHRJWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2O4/c1-2-3-4-5-8-17-11(15)6-7-12(16)18-9-10(13)14/h2,10H,1,3-9H2.
What are the key properties of 4-O-(2,2-dichloroethyl) 1-O-hex-5-enyl butanedioate?
4-O-(2,2-dichloroethyl) 1-O-hex-5-enyl butanedioate has a molecular weight of 297.18 g/mol, XLogP of 3.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2-dichloroethyl) 1-O-hex-5-enyl butanedioate is sourced from PubChem (CID 91701496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).