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

C10H14Cl2O4 — CID 91701493

IUPAC1-O-but-3-enyl 4-O-(2,2-dichloroethyl) butanedioate
SMILESC=CCCOC(=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/h2,8H,1,3-7H2
InChIKeyIQBLXQMETLHZDA-UHFFFAOYSA-N
MW269.12 g/mol
LogP2.23
Rot. Bonds8

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

1-O-but-3-enyl 4-O-(2,2-dichloroethyl) butanedioate (PubChem CID 91701493) has the molecular formula C10H14Cl2O4 and a molecular weight of 269.12 g/mol. Its IUPAC name is 1-O-but-3-enyl 4-O-(2,2-dichloroethyl) butanedioate.

Molecular Properties

Compound Name1-O-but-3-enyl 4-O-(2,2-dichloroethyl) butanedioate
PubChem CID91701493
Molecular FormulaC10H14Cl2O4
Molecular Weight269.12 g/mol
Exact Mass268.03
IUPAC Name1-O-but-3-enyl 4-O-(2,2-dichloroethyl) butanedioate
SMILESC=CCCOC(=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/h2,8H,1,3-7H2
InChIKeyIQBLXQMETLHZDA-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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': '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 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 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
Succinic acid, 2,2-dichloroethyl pent-4-en-2-yl ester
CID 91701798

Frequently Asked Questions

What is the IUPAC name of 1-O-but-3-enyl 4-O-(2,2-dichloroethyl) butanedioate?
The IUPAC name of 1-O-but-3-enyl 4-O-(2,2-dichloroethyl) butanedioate (CID 91701493) is 1-O-but-3-enyl 4-O-(2,2-dichloroethyl) butanedioate.
What is the SMILES notation for 1-O-but-3-enyl 4-O-(2,2-dichloroethyl) butanedioate?
The canonical SMILES for 1-O-but-3-enyl 4-O-(2,2-dichloroethyl) butanedioate is C=CCCOC(=O)CCC(=O)OCC(Cl)Cl.
What is the InChIKey of 1-O-but-3-enyl 4-O-(2,2-dichloroethyl) butanedioate?
The InChIKey is IQBLXQMETLHZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2O4/c1-2-3-6-15-9(13)4-5-10(14)16-7-8(11)12/h2,8H,1,3-7H2.
What are the key properties of 1-O-but-3-enyl 4-O-(2,2-dichloroethyl) butanedioate?
1-O-but-3-enyl 4-O-(2,2-dichloroethyl) butanedioate has a molecular weight of 269.12 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-but-3-enyl 4-O-(2,2-dichloroethyl) butanedioate is sourced from PubChem (CID 91701493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).