1-O-(2,2-dichloroethyl) 4-O-oct-1-en-3-yl butanedioate

C14H22Cl2O4 — CID 91702905

IUPAC1-O-(2,2-dichloroethyl) 4-O-oct-1-en-3-yl butanedioate
SMILESC=CC(CCCCC)OC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C14H22Cl2O4/c1-3-5-6-7-11(4-2)20-14(18)9-8-13(17)19-10-12(15)16/h4,11-12H,2-3,5-10H2,1H3
InChIKeyKEWRQIXJKHWSRH-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.79
Rot. Bonds11

About 1-O-(2,2-dichloroethyl) 4-O-oct-1-en-3-yl butanedioate

1-O-(2,2-dichloroethyl) 4-O-oct-1-en-3-yl butanedioate (PubChem CID 91702905) has the molecular formula C14H22Cl2O4 and a molecular weight of 325.23 g/mol. Its IUPAC name is 1-O-(2,2-dichloroethyl) 4-O-oct-1-en-3-yl butanedioate.

Molecular Properties

Compound Name1-O-(2,2-dichloroethyl) 4-O-oct-1-en-3-yl butanedioate
PubChem CID91702905
Molecular FormulaC14H22Cl2O4
Molecular Weight325.23 g/mol
Exact Mass324.09
IUPAC Name1-O-(2,2-dichloroethyl) 4-O-oct-1-en-3-yl butanedioate
SMILESC=CC(CCCCC)OC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C14H22Cl2O4/c1-3-5-6-7-11(4-2)20-14(18)9-8-13(17)19-10-12(15)16/h4,11-12H,2-3,5-10H2,1H3
InChIKeyKEWRQIXJKHWSRH-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.79
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, 2,2-dichloroethyl dec-9-en-1-yl ester
CID 91701509
Glutaric acid, oct-1-en-3-yl 2,2-dichloroethyl ester
CID 91709064
Oct-1-en-3-yl 2,2-dichloroacetate
CID 102074995

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dichloroethyl) 4-O-oct-1-en-3-yl butanedioate?
The IUPAC name of 1-O-(2,2-dichloroethyl) 4-O-oct-1-en-3-yl butanedioate (CID 91702905) is 1-O-(2,2-dichloroethyl) 4-O-oct-1-en-3-yl butanedioate.
What is the SMILES notation for 1-O-(2,2-dichloroethyl) 4-O-oct-1-en-3-yl butanedioate?
The canonical SMILES for 1-O-(2,2-dichloroethyl) 4-O-oct-1-en-3-yl butanedioate is C=CC(CCCCC)OC(=O)CCC(=O)OCC(Cl)Cl.
What is the InChIKey of 1-O-(2,2-dichloroethyl) 4-O-oct-1-en-3-yl butanedioate?
The InChIKey is KEWRQIXJKHWSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl2O4/c1-3-5-6-7-11(4-2)20-14(18)9-8-13(17)19-10-12(15)16/h4,11-12H,2-3,5-10H2,1H3.
What are the key properties of 1-O-(2,2-dichloroethyl) 4-O-oct-1-en-3-yl butanedioate?
1-O-(2,2-dichloroethyl) 4-O-oct-1-en-3-yl butanedioate has a molecular weight of 325.23 g/mol, XLogP of 3.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2-dichloroethyl) 4-O-oct-1-en-3-yl butanedioate is sourced from PubChem (CID 91702905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).