1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate

C9H14Cl2O4 — CID 91692830

IUPAC1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate
SMILESCCCCOC(=O)CC(=O)OCC(Cl)Cl
InChIInChI=1S/C9H14Cl2O4/c1-2-3-4-14-8(12)5-9(13)15-6-7(10)11/h7H,2-6H2,1H3
InChIKeyOXMJTLDSJUOPRS-UHFFFAOYSA-N
MW257.11 g/mol
LogP2.07
Rot. Bonds7

About 1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate

1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate (PubChem CID 91692830) has the molecular formula C9H14Cl2O4 and a molecular weight of 257.11 g/mol. Its IUPAC name is 1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate
PubChem CID91692830
Molecular FormulaC9H14Cl2O4
Molecular Weight257.11 g/mol
Exact Mass256.03
IUPAC Name1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate
SMILESCCCCOC(=O)CC(=O)OCC(Cl)Cl
InChIInChI=1S/C9H14Cl2O4/c1-2-3-4-14-8(12)5-9(13)15-6-7(10)11/h7H,2-6H2,1H3
InChIKeyOXMJTLDSJUOPRS-UHFFFAOYSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 52.07
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-O-(2,2-dichloroethyl) 1-O-pentadecyl butanedioate
CID 91702908
2,2-dichloroethyl hexadecanoate
CID 527760
1-O-butyl 5-O-(2-chloropropyl) pentanedioate
CID 91708596
dioctyl propanedioate;titanium
CID 174779164
3-butoxy-3-oxopropanoic acid
CID 21201188
1-O-butyl 3-O-(2,2-dichloroethyl) 2,2-diethylpropanedioate
CID 91706084
3-O-butyl 1-O-ethyl propanedioate;1-chloropentane
CID 174426420
1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate
CID 91692843
4-O-(2,2-dichloroethyl) 1-O-pentyl (E)-but-2-enedioate
CID 91695503
1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate
CID 139971649
1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
CID 91717917
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate?
The IUPAC name of 1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate (CID 91692830) is 1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate.
What is the SMILES notation for 1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate?
The canonical SMILES for 1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate is CCCCOC(=O)CC(=O)OCC(Cl)Cl.
What is the InChIKey of 1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate?
The InChIKey is OXMJTLDSJUOPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2O4/c1-2-3-4-14-8(12)5-9(13)15-6-7(10)11/h7H,2-6H2,1H3.
What are the key properties of 1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate?
1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate has a molecular weight of 257.11 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-(2,2-dichloroethyl) propanedioate is sourced from PubChem (CID 91692830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).