1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate

C9H13Cl3O4 — CID 91708058

IUPAC1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate
SMILESCCOC(=O)CCCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl3O4/c1-2-15-7(13)4-3-5-8(14)16-6-9(10,11)12/h2-6H2,1H3
InChIKeyHEIUDQJBMQGCNV-UHFFFAOYSA-N
MW291.56 g/mol
LogP2.63
Rot. Bonds6

About 1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate

1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate (PubChem CID 91708058) has the molecular formula C9H13Cl3O4 and a molecular weight of 291.56 g/mol. Its IUPAC name is 1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate
PubChem CID91708058
Molecular FormulaC9H13Cl3O4
Molecular Weight291.56 g/mol
Exact Mass289.99
IUPAC Name1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate
SMILESCCOC(=O)CCCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl3O4/c1-2-15-7(13)4-3-5-8(14)16-6-9(10,11)12/h2-6H2,1H3
InChIKeyHEIUDQJBMQGCNV-UHFFFAOYSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.56
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 8,8,8-trichlorooctanoate
CID 141267999
diethyl hexanedioate
CID 160747628
2,2,2-trichloroethyl 6-chlorohexanoate
CID 91714720
diethyl icosanedioate
CID 5058538
ethyl 4-dimethylsilylbutanoate
CID 154502277
1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate
CID 91692835
5-ethoxy-5-oxopentaneperoxoic acid
CID 15430781
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
2,2,2-trichloroethyl 4,4-dimethylpentanoate
CID 58459608
ethyl 6,6-dimethyl-5-oxoheptanoate
CID 22973198
1-O-ethyl 5-O-(methoxymethyl) pentanedioate
CID 174421826
2,2,2-trichloroethyl 4-methylpentanoate
CID 527273

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate (CID 91708058) is 1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate is CCOC(=O)CCCC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate?
The InChIKey is HEIUDQJBMQGCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3O4/c1-2-15-7(13)4-3-5-8(14)16-6-9(10,11)12/h2-6H2,1H3.
What are the key properties of 1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate?
1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate has a molecular weight of 291.56 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate is sourced from PubChem (CID 91708058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).