1-O-[(E)-but-2-enyl] 4-O-(2,2-dichloroethyl) butanedioate

C10H14Cl2O4 — CID 91701504

IUPAC1-O-[(E)-but-2-enyl] 4-O-(2,2-dichloroethyl) butanedioate
SMILESC/C=C/COC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C10H14Cl2O4/c1-2-3-6-15-9(13)4-5-10(14)16-7-8(11)12/h2-3,8H,4-7H2,1H3/b3-2+
InChIKeyURUDJZREOLUIKL-NSCUHMNNSA-N
MW269.12 g/mol
LogP2.23
Rot. Bonds7

About 1-O-[(E)-but-2-enyl] 4-O-(2,2-dichloroethyl) butanedioate

1-O-[(E)-but-2-enyl] 4-O-(2,2-dichloroethyl) butanedioate (PubChem CID 91701504) has the molecular formula C10H14Cl2O4 and a molecular weight of 269.12 g/mol. Its IUPAC name is 1-O-[(E)-but-2-enyl] 4-O-(2,2-dichloroethyl) butanedioate.

Molecular Properties

Compound Name1-O-[(E)-but-2-enyl] 4-O-(2,2-dichloroethyl) butanedioate
PubChem CID91701504
Molecular FormulaC10H14Cl2O4
Molecular Weight269.12 g/mol
Exact Mass268.03
IUPAC Name1-O-[(E)-but-2-enyl] 4-O-(2,2-dichloroethyl) butanedioate
SMILESC/C=C/COC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C10H14Cl2O4/c1-2-3-6-15-9(13)4-5-10(14)16-7-8(11)12/h2-3,8H,4-7H2,1H3/b3-2+
InChIKeyURUDJZREOLUIKL-NSCUHMNNSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.12
LogP ≤ 52.23
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, 3-methylbut-2-en-1-yl 2,2,2-trichloroethyl ester
CID 91695032
Succinic acid, 2,2-dichloroethyl cis-pent-2-en-1-yl ester
CID 91701785
Succinic acid, 2,2-dichloroethyl cis-hex-2-en-1-yl ester
CID 91701904
Ethyl 4-(4-chlorobut-2-enoyloxy)butanoate
CID 123924049
Methyl 4-(4-chlorobut-2-enoyloxy)butanoate
CID 123952289
ethyl 4-[(E)-4-chlorobut-2-enoyl]oxybutanoate
CID 144292534
methyl 4-[(E)-4-chlorobut-2-enoyl]oxybutanoate
CID 144292538

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-but-2-enyl] 4-O-(2,2-dichloroethyl) butanedioate?
The IUPAC name of 1-O-[(E)-but-2-enyl] 4-O-(2,2-dichloroethyl) butanedioate (CID 91701504) is 1-O-[(E)-but-2-enyl] 4-O-(2,2-dichloroethyl) butanedioate.
What is the SMILES notation for 1-O-[(E)-but-2-enyl] 4-O-(2,2-dichloroethyl) butanedioate?
The canonical SMILES for 1-O-[(E)-but-2-enyl] 4-O-(2,2-dichloroethyl) butanedioate is C/C=C/COC(=O)CCC(=O)OCC(Cl)Cl.
What is the InChIKey of 1-O-[(E)-but-2-enyl] 4-O-(2,2-dichloroethyl) butanedioate?
The InChIKey is URUDJZREOLUIKL-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H14Cl2O4/c1-2-3-6-15-9(13)4-5-10(14)16-7-8(11)12/h2-3,8H,4-7H2,1H3/b3-2+.
What are the key properties of 1-O-[(E)-but-2-enyl] 4-O-(2,2-dichloroethyl) butanedioate?
1-O-[(E)-but-2-enyl] 4-O-(2,2-dichloroethyl) butanedioate has a molecular weight of 269.12 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-but-2-enyl] 4-O-(2,2-dichloroethyl) butanedioate is sourced from PubChem (CID 91701504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).