ethyl 6,8-dichlorooctanoate

C10H18Cl2O2 — CID 14053

IUPACethyl 6,8-dichlorooctanoate
SMILESCCOC(=O)CCCCC(Cl)CCCl
InChIInChI=1S/C10H18Cl2O2/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9H,2-8H2,1H3
InChIKeyRFYDWSNYTVVKBR-UHFFFAOYSA-N
MW241.16 g/mol
LogP3.35
Rot. Bonds8

About ethyl 6,8-dichlorooctanoate

ethyl 6,8-dichlorooctanoate (PubChem CID 14053) has the molecular formula C10H18Cl2O2 and a molecular weight of 241.16 g/mol. Its IUPAC name is ethyl 6,8-dichlorooctanoate.

Molecular Properties

Compound Nameethyl 6,8-dichlorooctanoate
PubChem CID14053
Molecular FormulaC10H18Cl2O2
Molecular Weight241.16 g/mol
Exact Mass240.07
IUPAC Nameethyl 6,8-dichlorooctanoate
SMILESCCOC(=O)CCCCC(Cl)CCCl
InChIInChI=1S/C10H18Cl2O2/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9H,2-8H2,1H3
InChIKeyRFYDWSNYTVVKBR-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
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 (6S)-8-chloro-6-hydroxyoctanoate
CID 38989003
ethyl 8,8-dichlorooctanoate
CID 141168236
propan-2-yl 6,8-dichlorooctanoate
CID 168876049
ethyl 6-bromo-6-chlorohexanoate
CID 126750631
chloromethyl 7-chlorodecanoate
CID 543786
ethyl (9R)-9-chloro-9-fluorononanoate
CID 125473111
diethyl hexanedioate
CID 160747628
diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methyltridecanedioate
CID 87116359
diethyl icosanedioate
CID 5058538
bismuthane;ethyl 6-methylheptanoate
CID 175540267
ethyl 17-methyloctadecanoate
CID 122524767

Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-dichlorooctanoate?
The IUPAC name of ethyl 6,8-dichlorooctanoate (CID 14053) is ethyl 6,8-dichlorooctanoate.
What is the SMILES notation for ethyl 6,8-dichlorooctanoate?
The canonical SMILES for ethyl 6,8-dichlorooctanoate is CCOC(=O)CCCCC(Cl)CCCl.
What is the InChIKey of ethyl 6,8-dichlorooctanoate?
The InChIKey is RFYDWSNYTVVKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18Cl2O2/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9H,2-8H2,1H3.
What are the key properties of ethyl 6,8-dichlorooctanoate?
ethyl 6,8-dichlorooctanoate has a molecular weight of 241.16 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-dichlorooctanoate is sourced from PubChem (CID 14053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).