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

C17H26Cl2O4 — CID 91694944

IUPAC5-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C17H26Cl2O4/c1-13(2)6-4-7-14(3)10-11-22-16(20)8-5-9-17(21)23-12-15(18)19/h6,10,15H,4-5,7-9,11-12H2,1-3H3/b14-10+
InChIKeyLYBSPZYUCDKQRH-GXDHUFHOSA-N
MW365.30 g/mol
LogP4.74
Rot. Bonds11

About 5-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate

5-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate (PubChem CID 91694944) has the molecular formula C17H26Cl2O4 and a molecular weight of 365.30 g/mol. Its IUPAC name is 5-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate.

Molecular Properties

Compound Name5-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate
PubChem CID91694944
Molecular FormulaC17H26Cl2O4
Molecular Weight365.30 g/mol
Exact Mass364.12
IUPAC Name5-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C17H26Cl2O4/c1-13(2)6-4-7-14(3)10-11-22-16(20)8-5-9-17(21)23-12-15(18)19/h6,10,15H,4-5,7-9,11-12H2,1-3H3/b14-10+
InChIKeyLYBSPZYUCDKQRH-GXDHUFHOSA-N
XLogP4.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 54.74
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'}

Analyze 5-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate with MolForge

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Related Compounds

Glutaric acid, di(geranyl) ester
CID 22743984
Glutaric acid, di(neryl) ester
CID 91694958
Glutaric acid, 3-methylbut-2-en-1-yl 2,2-dichloroethyl ester
CID 91694909
Succinic acid, 2,2-dichloroethyl neryl ester
CID 91694961
Succinic acid, 2,2-dichloroethyl geranyl ester
CID 91695030
Glutaric acid, hex-4-en-1-yl 2,2-dichloroethyl ester
CID 91697835
Glutaric acid, hex-2-en-1-yl 3-methylbut-2-en-1-yl ester
CID 91698792
Glutaric acid, hex-2-en-1-yl 2,2-dichloroethyl ester
CID 91707105
Glutaric acid, 2,2-dichloroethyl oct-3-en-2-yl ester
CID 91707266
Glutaric acid, dodec-2-en-1-yl 2,2-dichloroethyl ester
CID 91709042
Glutaric acid, 2,2-dichloroethyl dec-4-enyl ester
CID 91694514
Glutaric acid, 3-methylbut-2-en-1-yl geranyl ester
CID 91694684

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate?
The IUPAC name of 5-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate (CID 91694944) is 5-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate.
What is the SMILES notation for 5-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate?
The canonical SMILES for 5-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate is CC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)OCC(Cl)Cl.
What is the InChIKey of 5-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate?
The InChIKey is LYBSPZYUCDKQRH-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H26Cl2O4/c1-13(2)6-4-7-14(3)10-11-22-16(20)8-5-9-17(21)23-12-15(18)19/h6,10,15H,4-5,7-9,11-12H2,1-3H3/b14-10+.
What are the key properties of 5-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate?
5-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate has a molecular weight of 365.30 g/mol, XLogP of 4.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,2-dichloroethyl) 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] pentanedioate is sourced from PubChem (CID 91694944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).