1-O-(2,2-dichloroethyl) 5-O-pent-4-en-2-yl pentanedioate

C12H18Cl2O4 — CID 91709063

IUPAC1-O-(2,2-dichloroethyl) 5-O-pent-4-en-2-yl pentanedioate
SMILESC=CCC(C)OC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C12H18Cl2O4/c1-3-5-9(2)18-12(16)7-4-6-11(15)17-8-10(13)14/h3,9-10H,1,4-8H2,2H3
InChIKeyUWMODBSUYGPTCV-UHFFFAOYSA-N
MW297.18 g/mol
LogP3.01
Rot. Bonds9

About 1-O-(2,2-dichloroethyl) 5-O-pent-4-en-2-yl pentanedioate

1-O-(2,2-dichloroethyl) 5-O-pent-4-en-2-yl pentanedioate (PubChem CID 91709063) has the molecular formula C12H18Cl2O4 and a molecular weight of 297.18 g/mol. Its IUPAC name is 1-O-(2,2-dichloroethyl) 5-O-pent-4-en-2-yl pentanedioate.

Molecular Properties

Compound Name1-O-(2,2-dichloroethyl) 5-O-pent-4-en-2-yl pentanedioate
PubChem CID91709063
Molecular FormulaC12H18Cl2O4
Molecular Weight297.18 g/mol
Exact Mass296.06
IUPAC Name1-O-(2,2-dichloroethyl) 5-O-pent-4-en-2-yl pentanedioate
SMILESC=CCC(C)OC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C12H18Cl2O4/c1-3-5-9(2)18-12(16)7-4-6-11(15)17-8-10(13)14/h3,9-10H,1,4-8H2,2H3
InChIKeyUWMODBSUYGPTCV-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 53.01
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, 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, 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, 2,2-dichloroethyl oct-3-en-2-yl ester
CID 91707266
Glutaric acid, hexa-1,5-dien-3-yl 2,2-dichloroethyl ester
CID 91709039
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 3-methylbut-3-en-1-yl ester
CID 91694562
Glutaric acid, 2,2-dichloroethyl trans-hex-3-enyl ester
CID 91697847
Glutaric acid, di(pent-4-en-2-yl) ester
CID 91706422
Glutaric acid, ethyl pent-4-en-2-yl ester
CID 91718098

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dichloroethyl) 5-O-pent-4-en-2-yl pentanedioate?
The IUPAC name of 1-O-(2,2-dichloroethyl) 5-O-pent-4-en-2-yl pentanedioate (CID 91709063) is 1-O-(2,2-dichloroethyl) 5-O-pent-4-en-2-yl pentanedioate.
What is the SMILES notation for 1-O-(2,2-dichloroethyl) 5-O-pent-4-en-2-yl pentanedioate?
The canonical SMILES for 1-O-(2,2-dichloroethyl) 5-O-pent-4-en-2-yl pentanedioate is C=CCC(C)OC(=O)CCCC(=O)OCC(Cl)Cl.
What is the InChIKey of 1-O-(2,2-dichloroethyl) 5-O-pent-4-en-2-yl pentanedioate?
The InChIKey is UWMODBSUYGPTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2O4/c1-3-5-9(2)18-12(16)7-4-6-11(15)17-8-10(13)14/h3,9-10H,1,4-8H2,2H3.
What are the key properties of 1-O-(2,2-dichloroethyl) 5-O-pent-4-en-2-yl pentanedioate?
1-O-(2,2-dichloroethyl) 5-O-pent-4-en-2-yl pentanedioate has a molecular weight of 297.18 g/mol, XLogP of 3.01, 9 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-pent-4-en-2-yl pentanedioate is sourced from PubChem (CID 91709063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).