1-O-(2,2-dichloroethyl) 5-O-[(E)-oct-3-en-2-yl] pentanedioate

C15H24Cl2O4 — CID 91707266

IUPAC1-O-(2,2-dichloroethyl) 5-O-[(E)-oct-3-en-2-yl] pentanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C15H24Cl2O4/c1-3-4-5-6-8-12(2)21-15(19)10-7-9-14(18)20-11-13(16)17/h6,8,12-13H,3-5,7,9-11H2,1-2H3/b8-6+
InChIKeyDYGQCBVSVRLNLJ-SOFGYWHQSA-N
MW339.26 g/mol
LogP4.18
Rot. Bonds11

About 1-O-(2,2-dichloroethyl) 5-O-[(E)-oct-3-en-2-yl] pentanedioate

1-O-(2,2-dichloroethyl) 5-O-[(E)-oct-3-en-2-yl] pentanedioate (PubChem CID 91707266) has the molecular formula C15H24Cl2O4 and a molecular weight of 339.26 g/mol. Its IUPAC name is 1-O-(2,2-dichloroethyl) 5-O-[(E)-oct-3-en-2-yl] pentanedioate.

Molecular Properties

Compound Name1-O-(2,2-dichloroethyl) 5-O-[(E)-oct-3-en-2-yl] pentanedioate
PubChem CID91707266
Molecular FormulaC15H24Cl2O4
Molecular Weight339.26 g/mol
Exact Mass338.11
IUPAC Name1-O-(2,2-dichloroethyl) 5-O-[(E)-oct-3-en-2-yl] pentanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C15H24Cl2O4/c1-3-4-5-6-8-12(2)21-15(19)10-7-9-14(18)20-11-13(16)17/h6,8,12-13H,3-5,7,9-11H2,1-2H3/b8-6+
InChIKeyDYGQCBVSVRLNLJ-SOFGYWHQSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 54.18
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'}

Analyze 1-O-(2,2-dichloroethyl) 5-O-[(E)-oct-3-en-2-yl] pentanedioate with MolForge

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Related Compounds

ethyl (E)-4-acetyloxy-7-chlorohept-5-enoate
CID 134900703
Glutaric acid, hex-4-en-1-yl 2,2-dichloroethyl ester
CID 91697835
Glutaric acid, 2,2-dichloroethyl cis-hex-3-enyl ester
CID 91697846
Glutaric acid, but-3-en-2-yl 2,2-dichloroethyl ester
CID 91705684
Glutaric acid, hex-2-en-1-yl 2,2-dichloroethyl ester
CID 91707105
Glutaric acid, hexa-1,5-dien-3-yl 2,2-dichloroethyl ester
CID 91709039
Glutaric acid, dodec-2-en-1-yl 2,2-dichloroethyl ester
CID 91709042
Glutaric acid, oct-1-en-3-yl 2,2-dichloroethyl ester
CID 91709064
Glutaric acid, 2,2-dichloroethyl dec-4-enyl ester
CID 91694514
Glutaric acid, 2,2-dichloroethyl geranyl ester
CID 91694944
Glutaric acid, 2,2-dichloroethyl neryl ester
CID 91694949
Glutaric acid, 2,2-dichloroethyl trans-hex-3-enyl ester
CID 91697847

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dichloroethyl) 5-O-[(E)-oct-3-en-2-yl] pentanedioate?
The IUPAC name of 1-O-(2,2-dichloroethyl) 5-O-[(E)-oct-3-en-2-yl] pentanedioate (CID 91707266) is 1-O-(2,2-dichloroethyl) 5-O-[(E)-oct-3-en-2-yl] pentanedioate.
What is the SMILES notation for 1-O-(2,2-dichloroethyl) 5-O-[(E)-oct-3-en-2-yl] pentanedioate?
The canonical SMILES for 1-O-(2,2-dichloroethyl) 5-O-[(E)-oct-3-en-2-yl] pentanedioate is CCCC/C=C/C(C)OC(=O)CCCC(=O)OCC(Cl)Cl.
What is the InChIKey of 1-O-(2,2-dichloroethyl) 5-O-[(E)-oct-3-en-2-yl] pentanedioate?
The InChIKey is DYGQCBVSVRLNLJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H24Cl2O4/c1-3-4-5-6-8-12(2)21-15(19)10-7-9-14(18)20-11-13(16)17/h6,8,12-13H,3-5,7,9-11H2,1-2H3/b8-6+.
What are the key properties of 1-O-(2,2-dichloroethyl) 5-O-[(E)-oct-3-en-2-yl] pentanedioate?
1-O-(2,2-dichloroethyl) 5-O-[(E)-oct-3-en-2-yl] pentanedioate has a molecular weight of 339.26 g/mol, XLogP of 4.18, 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) 5-O-[(E)-oct-3-en-2-yl] pentanedioate is sourced from PubChem (CID 91707266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).