ethyl 8,8-dichlorooctanoate

C10H18Cl2O2 — CID 141168236

IUPACethyl 8,8-dichlorooctanoate
SMILESCCOC(=O)CCCCCCC(Cl)Cl
InChIInChI=1S/C10H18Cl2O2/c1-2-14-10(13)8-6-4-3-5-7-9(11)12/h9H,2-8H2,1H3
InChIKeyQRNQYXMWYODLMT-UHFFFAOYSA-N
MW241.16 g/mol
LogP3.69
Rot. Bonds8

About ethyl 8,8-dichlorooctanoate

ethyl 8,8-dichlorooctanoate (PubChem CID 141168236) has the molecular formula C10H18Cl2O2 and a molecular weight of 241.16 g/mol. Its IUPAC name is ethyl 8,8-dichlorooctanoate.

Molecular Properties

Compound Nameethyl 8,8-dichlorooctanoate
PubChem CID141168236
Molecular FormulaC10H18Cl2O2
Molecular Weight241.16 g/mol
Exact Mass240.07
IUPAC Nameethyl 8,8-dichlorooctanoate
SMILESCCOC(=O)CCCCCCC(Cl)Cl
InChIInChI=1S/C10H18Cl2O2/c1-2-14-10(13)8-6-4-3-5-7-9(11)12/h9H,2-8H2,1H3
InChIKeyQRNQYXMWYODLMT-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 53.69
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

ethyl (9R)-9-chloro-9-fluorononanoate
CID 125473111
diethyl icosanedioate
CID 5058538
ethyl 6-bromo-6-chlorohexanoate
CID 126750631
ethyl 17-methyloctadecanoate
CID 122524767
diethyl hexanedioate
CID 160747628
ethyl 6,8-dichlorooctanoate
CID 14053
diethyl 2-methyltridecanedioate
CID 87116359
ethyl 6-pentylpentadecanoate
CID 86165388
diethyl 2-methylicosanedioate
CID 87117877
diethyl 4-methylhexadecanedioate
CID 87116556
diethyl 4-methylpentadecanedioate
CID 87116582
sodium;diethyl decanedioate;hydride
CID 173076435

Frequently Asked Questions

What is the IUPAC name of ethyl 8,8-dichlorooctanoate?
The IUPAC name of ethyl 8,8-dichlorooctanoate (CID 141168236) is ethyl 8,8-dichlorooctanoate.
What is the SMILES notation for ethyl 8,8-dichlorooctanoate?
The canonical SMILES for ethyl 8,8-dichlorooctanoate is CCOC(=O)CCCCCCC(Cl)Cl.
What is the InChIKey of ethyl 8,8-dichlorooctanoate?
The InChIKey is QRNQYXMWYODLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18Cl2O2/c1-2-14-10(13)8-6-4-3-5-7-9(11)12/h9H,2-8H2,1H3.
What are the key properties of ethyl 8,8-dichlorooctanoate?
ethyl 8,8-dichlorooctanoate has a molecular weight of 241.16 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8,8-dichlorooctanoate is sourced from PubChem (CID 141168236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).