1-O-but-3-enyl 5-O-(2,2-dichloroethyl) pentanedioate

C11H16Cl2O4 — CID 91705614

IUPAC1-O-but-3-enyl 5-O-(2,2-dichloroethyl) pentanedioate
SMILESC=CCCOC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C11H16Cl2O4/c1-2-3-7-16-10(14)5-4-6-11(15)17-8-9(12)13/h2,9H,1,3-8H2
InChIKeyJUJMHWHBMMRXNP-UHFFFAOYSA-N
MW283.15 g/mol
LogP2.62
Rot. Bonds9

About 1-O-but-3-enyl 5-O-(2,2-dichloroethyl) pentanedioate

1-O-but-3-enyl 5-O-(2,2-dichloroethyl) pentanedioate (PubChem CID 91705614) has the molecular formula C11H16Cl2O4 and a molecular weight of 283.15 g/mol. Its IUPAC name is 1-O-but-3-enyl 5-O-(2,2-dichloroethyl) pentanedioate.

Molecular Properties

Compound Name1-O-but-3-enyl 5-O-(2,2-dichloroethyl) pentanedioate
PubChem CID91705614
Molecular FormulaC11H16Cl2O4
Molecular Weight283.15 g/mol
Exact Mass282.04
IUPAC Name1-O-but-3-enyl 5-O-(2,2-dichloroethyl) pentanedioate
SMILESC=CCCOC(=O)CCCC(=O)OCC(Cl)Cl
InChIInChI=1S/C11H16Cl2O4/c1-2-3-7-16-10(14)5-4-6-11(15)17-8-9(12)13/h2,9H,1,3-8H2
InChIKeyJUJMHWHBMMRXNP-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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': '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

Glutaric acid, hex-4-en-1-yl 2,2-dichloroethyl ester
CID 91697835
Glutaric acid, 2,2-dichloroethyl cis-hex-3-enyl ester
CID 91697846
Glutaric acid, but-3-en-2-yl 2,2-dichloroethyl ester
CID 91705684
Glutaric acid, hexa-1,5-dien-3-yl 2,2-dichloroethyl ester
CID 91709039
Glutaric acid, 2,2-dichloroethyl dec-4-enyl ester
CID 91694514
Glutaric acid, 2,2-dichloroethyl 3-methylbut-3-en-1-yl ester
CID 91694562
Glutaric acid, 2,2-dichloroethyl trans-hex-3-enyl ester
CID 91697847
Glutaric acid, 2,2-dichloroethyl dec-9-enyl ester
CID 91705724
Glutaric acid, 2,2-dichloroethyl pent-4-en-2-yl ester
CID 91709063

Frequently Asked Questions

What is the IUPAC name of 1-O-but-3-enyl 5-O-(2,2-dichloroethyl) pentanedioate?
The IUPAC name of 1-O-but-3-enyl 5-O-(2,2-dichloroethyl) pentanedioate (CID 91705614) is 1-O-but-3-enyl 5-O-(2,2-dichloroethyl) pentanedioate.
What is the SMILES notation for 1-O-but-3-enyl 5-O-(2,2-dichloroethyl) pentanedioate?
The canonical SMILES for 1-O-but-3-enyl 5-O-(2,2-dichloroethyl) pentanedioate is C=CCCOC(=O)CCCC(=O)OCC(Cl)Cl.
What is the InChIKey of 1-O-but-3-enyl 5-O-(2,2-dichloroethyl) pentanedioate?
The InChIKey is JUJMHWHBMMRXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2O4/c1-2-3-7-16-10(14)5-4-6-11(15)17-8-9(12)13/h2,9H,1,3-8H2.
What are the key properties of 1-O-but-3-enyl 5-O-(2,2-dichloroethyl) pentanedioate?
1-O-but-3-enyl 5-O-(2,2-dichloroethyl) pentanedioate has a molecular weight of 283.15 g/mol, XLogP of 2.62, 9 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 5-O-(2,2-dichloroethyl) pentanedioate is sourced from PubChem (CID 91705614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).