4-O-(2,2-dichloroethyl) 1-O-pent-4-enyl butanedioate

C11H16Cl2O4 — CID 91701749

IUPAC4-O-(2,2-dichloroethyl) 1-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C11H16Cl2O4/c1-2-3-4-7-16-10(14)5-6-11(15)17-8-9(12)13/h2,9H,1,3-8H2
InChIKeyRASHCYJVEYVRMP-UHFFFAOYSA-N
MW283.15 g/mol
LogP2.62
Rot. Bonds9

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

4-O-(2,2-dichloroethyl) 1-O-pent-4-enyl butanedioate (PubChem CID 91701749) 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-pent-4-enyl butanedioate.

Molecular Properties

Compound Name4-O-(2,2-dichloroethyl) 1-O-pent-4-enyl butanedioate
PubChem CID91701749
Molecular FormulaC11H16Cl2O4
Molecular Weight283.15 g/mol
Exact Mass282.04
IUPAC Name4-O-(2,2-dichloroethyl) 1-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C11H16Cl2O4/c1-2-3-4-7-16-10(14)5-6-11(15)17-8-9(12)13/h2,9H,1,3-8H2
InChIKeyRASHCYJVEYVRMP-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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, 2,2-dichloroethyl 3-methylbut-3-en-1-yl ester
CID 91694545
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 non-3-en-1-yl ester
CID 91701495
Succinic acid, 2,2-dichloroethyl hex-5-en-1-yl ester
CID 91701496
Succinic acid, 2,2-dichloroethyl dec-9-en-1-yl ester
CID 91701509
Succinic acid, 2,2-dichloroethyl pent-4-en-2-yl ester
CID 91701798
Succinic acid, 2,2-dichloroethyl cis-hex-2-en-1-yl ester
CID 91701904

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-dichloroethyl) 1-O-pent-4-enyl butanedioate?
The IUPAC name of 4-O-(2,2-dichloroethyl) 1-O-pent-4-enyl butanedioate (CID 91701749) is 4-O-(2,2-dichloroethyl) 1-O-pent-4-enyl butanedioate.
What is the SMILES notation for 4-O-(2,2-dichloroethyl) 1-O-pent-4-enyl butanedioate?
The canonical SMILES for 4-O-(2,2-dichloroethyl) 1-O-pent-4-enyl butanedioate is C=CCCCOC(=O)CCC(=O)OCC(Cl)Cl.
What is the InChIKey of 4-O-(2,2-dichloroethyl) 1-O-pent-4-enyl butanedioate?
The InChIKey is RASHCYJVEYVRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2O4/c1-2-3-4-7-16-10(14)5-6-11(15)17-8-9(12)13/h2,9H,1,3-8H2.
What are the key properties of 4-O-(2,2-dichloroethyl) 1-O-pent-4-enyl butanedioate?
4-O-(2,2-dichloroethyl) 1-O-pent-4-enyl butanedioate has a molecular weight of 283.15 g/mol, XLogP of 2.62, 9 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-pent-4-enyl butanedioate is sourced from PubChem (CID 91701749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).