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

C11H16Cl2O4 — CID 91701798

IUPAC1-O-(2,2-dichloroethyl) 4-O-pent-4-en-2-yl butanedioate
SMILESC=CCC(C)OC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C11H16Cl2O4/c1-3-4-8(2)17-11(15)6-5-10(14)16-7-9(12)13/h3,8-9H,1,4-7H2,2H3
InChIKeyHZWPFXIEUAKARC-UHFFFAOYSA-N
MW283.15 g/mol
LogP2.62
Rot. Bonds8

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

1-O-(2,2-dichloroethyl) 4-O-pent-4-en-2-yl butanedioate (PubChem CID 91701798) has the molecular formula C11H16Cl2O4 and a molecular weight of 283.15 g/mol. Its IUPAC name is 1-O-(2,2-dichloroethyl) 4-O-pent-4-en-2-yl butanedioate.

Molecular Properties

Compound Name1-O-(2,2-dichloroethyl) 4-O-pent-4-en-2-yl butanedioate
PubChem CID91701798
Molecular FormulaC11H16Cl2O4
Molecular Weight283.15 g/mol
Exact Mass282.04
IUPAC Name1-O-(2,2-dichloroethyl) 4-O-pent-4-en-2-yl butanedioate
SMILESC=CCC(C)OC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C11H16Cl2O4/c1-3-4-8(2)17-11(15)6-5-10(14)16-7-9(12)13/h3,8-9H,1,4-7H2,2H3
InChIKeyHZWPFXIEUAKARC-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 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 pent-4-en-1-yl ester
CID 91701749

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dichloroethyl) 4-O-pent-4-en-2-yl butanedioate?
The IUPAC name of 1-O-(2,2-dichloroethyl) 4-O-pent-4-en-2-yl butanedioate (CID 91701798) is 1-O-(2,2-dichloroethyl) 4-O-pent-4-en-2-yl butanedioate.
What is the SMILES notation for 1-O-(2,2-dichloroethyl) 4-O-pent-4-en-2-yl butanedioate?
The canonical SMILES for 1-O-(2,2-dichloroethyl) 4-O-pent-4-en-2-yl butanedioate is C=CCC(C)OC(=O)CCC(=O)OCC(Cl)Cl.
What is the InChIKey of 1-O-(2,2-dichloroethyl) 4-O-pent-4-en-2-yl butanedioate?
The InChIKey is HZWPFXIEUAKARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2O4/c1-3-4-8(2)17-11(15)6-5-10(14)16-7-9(12)13/h3,8-9H,1,4-7H2,2H3.
What are the key properties of 1-O-(2,2-dichloroethyl) 4-O-pent-4-en-2-yl butanedioate?
1-O-(2,2-dichloroethyl) 4-O-pent-4-en-2-yl 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 1-O-(2,2-dichloroethyl) 4-O-pent-4-en-2-yl butanedioate is sourced from PubChem (CID 91701798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).