4-O-(2,2-dichloroethyl) 1-O-[(E)-non-3-enyl] butanedioate

C15H24Cl2O4 — CID 91701495

IUPAC4-O-(2,2-dichloroethyl) 1-O-[(E)-non-3-enyl] butanedioate
SMILESCCCCC/C=C/CCOC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C15H24Cl2O4/c1-2-3-4-5-6-7-8-11-20-14(18)9-10-15(19)21-12-13(16)17/h6-7,13H,2-5,8-12H2,1H3/b7-6+
InChIKeyMEHDCCLOCOUBLW-VOTSOKGWSA-N
MW339.26 g/mol
LogP4.18
Rot. Bonds12

About 4-O-(2,2-dichloroethyl) 1-O-[(E)-non-3-enyl] butanedioate

4-O-(2,2-dichloroethyl) 1-O-[(E)-non-3-enyl] butanedioate (PubChem CID 91701495) has the molecular formula C15H24Cl2O4 and a molecular weight of 339.26 g/mol. Its IUPAC name is 4-O-(2,2-dichloroethyl) 1-O-[(E)-non-3-enyl] butanedioate.

Molecular Properties

Compound Name4-O-(2,2-dichloroethyl) 1-O-[(E)-non-3-enyl] butanedioate
PubChem CID91701495
Molecular FormulaC15H24Cl2O4
Molecular Weight339.26 g/mol
Exact Mass338.11
IUPAC Name4-O-(2,2-dichloroethyl) 1-O-[(E)-non-3-enyl] butanedioate
SMILESCCCCC/C=C/CCOC(=O)CCC(=O)OCC(Cl)Cl
InChIInChI=1S/C15H24Cl2O4/c1-2-3-4-5-6-7-8-11-20-14(18)9-10-15(19)21-12-13(16)17/h6-7,13H,2-5,8-12H2,1H3/b7-6+
InChIKeyMEHDCCLOCOUBLW-VOTSOKGWSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 54.18
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 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 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 cis-pent-2-en-1-yl ester
CID 91701785
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
Succinic acid, 2,2-dichloroethyl tetradec-3-en-1-yl ester
CID 91702879

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-dichloroethyl) 1-O-[(E)-non-3-enyl] butanedioate?
The IUPAC name of 4-O-(2,2-dichloroethyl) 1-O-[(E)-non-3-enyl] butanedioate (CID 91701495) is 4-O-(2,2-dichloroethyl) 1-O-[(E)-non-3-enyl] butanedioate.
What is the SMILES notation for 4-O-(2,2-dichloroethyl) 1-O-[(E)-non-3-enyl] butanedioate?
The canonical SMILES for 4-O-(2,2-dichloroethyl) 1-O-[(E)-non-3-enyl] butanedioate is CCCCC/C=C/CCOC(=O)CCC(=O)OCC(Cl)Cl.
What is the InChIKey of 4-O-(2,2-dichloroethyl) 1-O-[(E)-non-3-enyl] butanedioate?
The InChIKey is MEHDCCLOCOUBLW-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H24Cl2O4/c1-2-3-4-5-6-7-8-11-20-14(18)9-10-15(19)21-12-13(16)17/h6-7,13H,2-5,8-12H2,1H3/b7-6+.
What are the key properties of 4-O-(2,2-dichloroethyl) 1-O-[(E)-non-3-enyl] butanedioate?
4-O-(2,2-dichloroethyl) 1-O-[(E)-non-3-enyl] butanedioate has a molecular weight of 339.26 g/mol, XLogP of 4.18, 12 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-[(E)-non-3-enyl] butanedioate is sourced from PubChem (CID 91701495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).