ethyl 8,8,8-trichlorooctanoate

C10H17Cl3O2 — CID 141267999

IUPACethyl 8,8,8-trichlorooctanoate
SMILESCCOC(=O)CCCCCCC(Cl)(Cl)Cl
InChIInChI=1S/C10H17Cl3O2/c1-2-15-9(14)7-5-3-4-6-8-10(11,12)13/h2-8H2,1H3
InChIKeyCRNOUYYXWLASCF-UHFFFAOYSA-N
MW275.60 g/mol
LogP4.26
Rot. Bonds7

About ethyl 8,8,8-trichlorooctanoate

ethyl 8,8,8-trichlorooctanoate (PubChem CID 141267999) has the molecular formula C10H17Cl3O2 and a molecular weight of 275.60 g/mol. Its IUPAC name is ethyl 8,8,8-trichlorooctanoate.

Molecular Properties

Compound Nameethyl 8,8,8-trichlorooctanoate
PubChem CID141267999
Molecular FormulaC10H17Cl3O2
Molecular Weight275.60 g/mol
Exact Mass274.03
IUPAC Nameethyl 8,8,8-trichlorooctanoate
SMILESCCOC(=O)CCCCCCC(Cl)(Cl)Cl
InChIInChI=1S/C10H17Cl3O2/c1-2-15-9(14)7-5-3-4-6-8-10(11,12)13/h2-8H2,1H3
InChIKeyCRNOUYYXWLASCF-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.60
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl icosanedioate
CID 5058538
diethyl hexanedioate
CID 160747628
sodium;diethyl decanedioate;hydride
CID 173076435
1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate
CID 91708058
ethyl 20-chloro-20-oxoicosanoate
CID 177225860
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775
diethyl 4,4-dimethylnonanedioate
CID 71397840
ethyl decanoate;methanol
CID 161391102
23-ethoxy-23-oxotricosanoic acid
CID 67326593

Frequently Asked Questions

What is the IUPAC name of ethyl 8,8,8-trichlorooctanoate?
The IUPAC name of ethyl 8,8,8-trichlorooctanoate (CID 141267999) is ethyl 8,8,8-trichlorooctanoate.
What is the SMILES notation for ethyl 8,8,8-trichlorooctanoate?
The canonical SMILES for ethyl 8,8,8-trichlorooctanoate is CCOC(=O)CCCCCCC(Cl)(Cl)Cl.
What is the InChIKey of ethyl 8,8,8-trichlorooctanoate?
The InChIKey is CRNOUYYXWLASCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl3O2/c1-2-15-9(14)7-5-3-4-6-8-10(11,12)13/h2-8H2,1H3.
What are the key properties of ethyl 8,8,8-trichlorooctanoate?
ethyl 8,8,8-trichlorooctanoate has a molecular weight of 275.60 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8,8,8-trichlorooctanoate is sourced from PubChem (CID 141267999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).