4-O-(2,2-dichloroethyl) 1-O-(3-methylbut-3-enyl) butanedioate

C11H16Cl2O4 — CID 91694545

IUPAC4-O-(2,2-dichloroethyl) 1-O-(3-methylbut-3-enyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C11H16Cl2O4/c1-8(2)5-6-16-10(14)3-4-11(15)17-7-9(12)13/h9H,1,3-7H2,2H3
InChIKeyOLEUXFIBVUKTLN-UHFFFAOYSA-N
MW283.15 g/mol
LogP2.62
Rot. Bonds8

About 4-O-(2,2-dichloroethyl) 1-O-(3-methylbut-3-enyl) butanedioate

4-O-(2,2-dichloroethyl) 1-O-(3-methylbut-3-enyl) butanedioate (PubChem CID 91694545) has the molecular formula C11H16Cl2O4 and a molecular weight of 283.15 g/mol. Its IUPAC name is 4-O-(2,2-dichloroethyl) 1-O-(3-methylbut-3-enyl) butanedioate.

Molecular Properties

Compound Name4-O-(2,2-dichloroethyl) 1-O-(3-methylbut-3-enyl) butanedioate
PubChem CID91694545
Molecular FormulaC11H16Cl2O4
Molecular Weight283.15 g/mol
Exact Mass282.04
IUPAC Name4-O-(2,2-dichloroethyl) 1-O-(3-methylbut-3-enyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C11H16Cl2O4/c1-8(2)5-6-16-10(14)3-4-11(15)17-7-9(12)13/h9H,1,3-7H2,2H3
InChIKeyOLEUXFIBVUKTLN-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.15
LogP ≤ 52.62
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 trans-hex-3-en-1-yl ester
CID 91697842
Succinic acid, 2,2-dichloroethyl cis-hex-3-en-1-yl ester
CID 91697927
Succinic acid, 2,2-dichloroethyl but-3-en-1-yl ester
CID 91701493
Succinic acid, 2,2-dichloroethyl pent-4-en-1-yl ester
CID 91701749
Succinic acid, 2,2-dichloroethyl pent-4-en-2-yl ester
CID 91701798
1,4-Bis(2-chloropropyl) 2-methylidenebutanedioate
CID 156907924

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-dichloroethyl) 1-O-(3-methylbut-3-enyl) butanedioate?
The IUPAC name of 4-O-(2,2-dichloroethyl) 1-O-(3-methylbut-3-enyl) butanedioate (CID 91694545) is 4-O-(2,2-dichloroethyl) 1-O-(3-methylbut-3-enyl) butanedioate.
What is the SMILES notation for 4-O-(2,2-dichloroethyl) 1-O-(3-methylbut-3-enyl) butanedioate?
The canonical SMILES for 4-O-(2,2-dichloroethyl) 1-O-(3-methylbut-3-enyl) butanedioate is C=C(C)CCOC(=O)CCC(=O)OCC(Cl)Cl.
What is the InChIKey of 4-O-(2,2-dichloroethyl) 1-O-(3-methylbut-3-enyl) butanedioate?
The InChIKey is OLEUXFIBVUKTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2O4/c1-8(2)5-6-16-10(14)3-4-11(15)17-7-9(12)13/h9H,1,3-7H2,2H3.
What are the key properties of 4-O-(2,2-dichloroethyl) 1-O-(3-methylbut-3-enyl) butanedioate?
4-O-(2,2-dichloroethyl) 1-O-(3-methylbut-3-enyl) butanedioate has a molecular weight of 283.15 g/mol, XLogP of 2.62, 8 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-(3-methylbut-3-enyl) butanedioate is sourced from PubChem (CID 91694545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).