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

C11H15Cl3O4 — CID 91695032

IUPAC1-O-(3-methylbut-2-enyl) 4-O-(2,2,2-trichloroethyl) butanedioate
SMILESCC(C)=CCOC(=O)CCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H15Cl3O4/c1-8(2)5-6-17-9(15)3-4-10(16)18-7-11(12,13)14/h5H,3-4,6-7H2,1-2H3
InChIKeyQQCFQPGWUQZUAG-UHFFFAOYSA-N
MW317.60 g/mol
LogP3.19
Rot. Bonds6

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

1-O-(3-methylbut-2-enyl) 4-O-(2,2,2-trichloroethyl) butanedioate (PubChem CID 91695032) has the molecular formula C11H15Cl3O4 and a molecular weight of 317.60 g/mol. Its IUPAC name is 1-O-(3-methylbut-2-enyl) 4-O-(2,2,2-trichloroethyl) butanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-2-enyl) 4-O-(2,2,2-trichloroethyl) butanedioate
PubChem CID91695032
Molecular FormulaC11H15Cl3O4
Molecular Weight317.60 g/mol
Exact Mass316.00
IUPAC Name1-O-(3-methylbut-2-enyl) 4-O-(2,2,2-trichloroethyl) butanedioate
SMILESCC(C)=CCOC(=O)CCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H15Cl3O4/c1-8(2)5-6-17-9(15)3-4-10(16)18-7-11(12,13)14/h5H,3-4,6-7H2,1-2H3
InChIKeyQQCFQPGWUQZUAG-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.60
LogP ≤ 53.19
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'}

Analyze 1-O-(3-methylbut-2-enyl) 4-O-(2,2,2-trichloroethyl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Succinic acid, di(3-methylbut-2-en-1-yl) ester
CID 91698623
Succinic acid, 2,2-dichloroethyl but-2-en-1-yl ester
CID 91701504
(2,2,2-Trichloroacetyl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 140027413
1-O-methyl 4-O-(3-methylbut-2-enyl) butanedioate
CID 11106360
Bis(2-chloroprop-2-enyl) butanedioate
CID 73892389

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbut-2-enyl) 4-O-(2,2,2-trichloroethyl) butanedioate?
The IUPAC name of 1-O-(3-methylbut-2-enyl) 4-O-(2,2,2-trichloroethyl) butanedioate (CID 91695032) is 1-O-(3-methylbut-2-enyl) 4-O-(2,2,2-trichloroethyl) butanedioate.
What is the SMILES notation for 1-O-(3-methylbut-2-enyl) 4-O-(2,2,2-trichloroethyl) butanedioate?
The canonical SMILES for 1-O-(3-methylbut-2-enyl) 4-O-(2,2,2-trichloroethyl) butanedioate is CC(C)=CCOC(=O)CCC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 1-O-(3-methylbut-2-enyl) 4-O-(2,2,2-trichloroethyl) butanedioate?
The InChIKey is QQCFQPGWUQZUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl3O4/c1-8(2)5-6-17-9(15)3-4-10(16)18-7-11(12,13)14/h5H,3-4,6-7H2,1-2H3.
What are the key properties of 1-O-(3-methylbut-2-enyl) 4-O-(2,2,2-trichloroethyl) butanedioate?
1-O-(3-methylbut-2-enyl) 4-O-(2,2,2-trichloroethyl) butanedioate has a molecular weight of 317.60 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-2-enyl) 4-O-(2,2,2-trichloroethyl) butanedioate is sourced from PubChem (CID 91695032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).