1-O-(2,2-dichloroethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate

C13H18Cl2O4 — CID 91709039

IUPAC1-O-(2,2-dichloroethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C13H18Cl2O4/c1-3-6-10(4-2)19-13(17)8-5-7-12(16)18-9-11(14)15/h3-4,10-11H,1-2,5-9H2
InChIKeyCMHBCXVWJBSSJM-UHFFFAOYSA-N
MW309.19 g/mol
LogP3.18
Rot. Bonds10

About 1-O-(2,2-dichloroethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate

1-O-(2,2-dichloroethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate (PubChem CID 91709039) has the molecular formula C13H18Cl2O4 and a molecular weight of 309.19 g/mol. Its IUPAC name is 1-O-(2,2-dichloroethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-(2,2-dichloroethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate
PubChem CID91709039
Molecular FormulaC13H18Cl2O4
Molecular Weight309.19 g/mol
Exact Mass308.06
IUPAC Name1-O-(2,2-dichloroethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C13H18Cl2O4/c1-3-6-10(4-2)19-13(17)8-5-7-12(16)18-9-11(14)15/h3-4,10-11H,1-2,5-9H2
InChIKeyCMHBCXVWJBSSJM-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 53.18
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

Glutaric acid, 2,2-dichloroethyl but-3-en-1-yl ester
CID 91705614
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, 2,2-dichloroethyl oct-3-en-2-yl ester
CID 91707266
Glutaric acid, oct-1-en-3-yl 2,2-dichloroethyl ester
CID 91709064
Glutaric acid, 2,2-dichloroethyl but-2-en-1-yl ester
CID 91705700
Glutaric acid, 2,2-dichloroethyl pent-4-en-2-yl ester
CID 91709063

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dichloroethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate?
The IUPAC name of 1-O-(2,2-dichloroethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate (CID 91709039) is 1-O-(2,2-dichloroethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate.
What is the SMILES notation for 1-O-(2,2-dichloroethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate?
The canonical SMILES for 1-O-(2,2-dichloroethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate is C=CCC(C=C)OC(=O)CCCC(=O)OCC(Cl)Cl.
What is the InChIKey of 1-O-(2,2-dichloroethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate?
The InChIKey is CMHBCXVWJBSSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O4/c1-3-6-10(4-2)19-13(17)8-5-7-12(16)18-9-11(14)15/h3-4,10-11H,1-2,5-9H2.
What are the key properties of 1-O-(2,2-dichloroethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate?
1-O-(2,2-dichloroethyl) 5-O-hexa-1,5-dien-3-yl pentanedioate has a molecular weight of 309.19 g/mol, XLogP of 3.18, 10 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-hexa-1,5-dien-3-yl pentanedioate is sourced from PubChem (CID 91709039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).