1-O-dec-9-enyl 4-O-(2,2-dichloroethyl) butanedioate

C16H26Cl2O4 — CID 91701509

IUPAC1-O-dec-9-enyl 4-O-(2,2-dichloroethyl) butanedioate
SMILESC=CCCCCCCCCOC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C16H26Cl2O4/c1-2-3-4-5-6-7-8-9-12-21-15(19)10-11-16(20)22-13-14(17)18/h2,14H,1,3-13H2
InChIKeyZLXXYRQBDJQWNJ-UHFFFAOYSA-N
MW353.29 g/mol
LogP4.57
Rot. Bonds14

About 1-O-dec-9-enyl 4-O-(2,2-dichloroethyl) butanedioate

1-O-dec-9-enyl 4-O-(2,2-dichloroethyl) butanedioate (PubChem CID 91701509) has the molecular formula C16H26Cl2O4 and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-O-dec-9-enyl 4-O-(2,2-dichloroethyl) butanedioate.

Molecular Properties

Compound Name1-O-dec-9-enyl 4-O-(2,2-dichloroethyl) butanedioate
PubChem CID91701509
Molecular FormulaC16H26Cl2O4
Molecular Weight353.29 g/mol
Exact Mass352.12
IUPAC Name1-O-dec-9-enyl 4-O-(2,2-dichloroethyl) butanedioate
SMILESC=CCCCCCCCCOC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C16H26Cl2O4/c1-2-3-4-5-6-7-8-9-12-21-15(19)10-11-16(20)22-13-14(17)18/h2,14H,1,3-13H2
InChIKeyZLXXYRQBDJQWNJ-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 54.57
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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Related Compounds

Succinic acid, 8-chlorooctyl but-3-en-1-yl ester
CID 91692636
Succinic acid, 8-chlorooctyl pent-4-en-1-yl ester
CID 91694478
Succinic acid, 2,2-dichloroethyl hex-5-en-1-yl ester
CID 91701496
Succinic acid, 2,2-dichloroethyl pent-4-en-1-yl ester
CID 91701749
Succinic acid, 8-chlorooctyl pent-4-en-2-yl ester
CID 91701794
Succinic acid, 8-chlorooctyl hex-5-en-1-yl ester
CID 91701886
Succinic acid, 2,2-dichloroethyl tetradec-3-en-1-yl ester
CID 91702879
Succinic acid, 2,2-dichloroethyl oct-1-en-3-yl ester
CID 91702905
Dichloroacetic acid, undec-10-enyl ester
CID 543303
Glutaric acid, 2,2-dichloroethyl dec-9-enyl ester
CID 91705724

Frequently Asked Questions

What is the IUPAC name of 1-O-dec-9-enyl 4-O-(2,2-dichloroethyl) butanedioate?
The IUPAC name of 1-O-dec-9-enyl 4-O-(2,2-dichloroethyl) butanedioate (CID 91701509) is 1-O-dec-9-enyl 4-O-(2,2-dichloroethyl) butanedioate.
What is the SMILES notation for 1-O-dec-9-enyl 4-O-(2,2-dichloroethyl) butanedioate?
The canonical SMILES for 1-O-dec-9-enyl 4-O-(2,2-dichloroethyl) butanedioate is C=CCCCCCCCCOC(=O)CCC(=O)OCC(Cl)Cl.
What is the InChIKey of 1-O-dec-9-enyl 4-O-(2,2-dichloroethyl) butanedioate?
The InChIKey is ZLXXYRQBDJQWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26Cl2O4/c1-2-3-4-5-6-7-8-9-12-21-15(19)10-11-16(20)22-13-14(17)18/h2,14H,1,3-13H2.
What are the key properties of 1-O-dec-9-enyl 4-O-(2,2-dichloroethyl) butanedioate?
1-O-dec-9-enyl 4-O-(2,2-dichloroethyl) butanedioate has a molecular weight of 353.29 g/mol, XLogP of 4.57, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dec-9-enyl 4-O-(2,2-dichloroethyl) butanedioate is sourced from PubChem (CID 91701509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).