4-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate

C16H24Cl2O4 — CID 91695030

IUPAC4-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C16H24Cl2O4/c1-12(2)5-4-6-13(3)9-10-21-15(19)7-8-16(20)22-11-14(17)18/h5,9,14H,4,6-8,10-11H2,1-3H3/b13-9+
InChIKeyOLLMSDFYNCTPLD-UKTHLTGXSA-N
MW351.27 g/mol
LogP4.35
Rot. Bonds10

About 4-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate

4-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate (PubChem CID 91695030) has the molecular formula C16H24Cl2O4 and a molecular weight of 351.27 g/mol. Its IUPAC name is 4-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate.

Molecular Properties

Compound Name4-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate
PubChem CID91695030
Molecular FormulaC16H24Cl2O4
Molecular Weight351.27 g/mol
Exact Mass350.11
IUPAC Name4-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C16H24Cl2O4/c1-12(2)5-4-6-13(3)9-10-21-15(19)7-8-16(20)22-11-14(17)18/h5,9,14H,4,6-8,10-11H2,1-3H3/b13-9+
InChIKeyOLLMSDFYNCTPLD-UKTHLTGXSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-4-en-1-yl ester
CID 91694519
Succinic acid, 3-methylbut-2-en-1-yl neryl ester
CID 91694941
Succinic acid, 2,2-dichloroethyl neryl ester
CID 91694961
Succinic acid, 2,2-dichloroethyl cis-pent-2-en-1-yl ester
CID 91701785
Succinic acid, 2,2-dichloroethyl cis-hex-2-en-1-yl ester
CID 91701904
Succinic acid, dodec-2-en-1-yl 2,2,2-trichloroethyl ester
CID 91702814
Glutaric acid, 2,2-dichloroethyl geranyl ester
CID 91694944
Glutaric acid, 2,2-dichloroethyl neryl ester
CID 91694949
[(2E,6E)-8-(2-chloroacetyl)oxy-2,6-dimethylocta-2,6-dienyl] 2,2-dimethylpropanoate
CID 101500510

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate?
The IUPAC name of 4-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate (CID 91695030) is 4-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate.
What is the SMILES notation for 4-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate?
The canonical SMILES for 4-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate is CC(C)=CCC/C(C)=C/COC(=O)CCC(=O)OCC(Cl)Cl.
What is the InChIKey of 4-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate?
The InChIKey is OLLMSDFYNCTPLD-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H24Cl2O4/c1-12(2)5-4-6-13(3)9-10-21-15(19)7-8-16(20)22-11-14(17)18/h5,9,14H,4,6-8,10-11H2,1-3H3/b13-9+.
What are the key properties of 4-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate?
4-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate has a molecular weight of 351.27 g/mol, XLogP of 4.35, 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-[(2E)-3,7-dimethylocta-2,6-dienyl] butanedioate is sourced from PubChem (CID 91695030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).