ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate

C12H18Cl6O2 — CID 23313861

IUPACethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate
SMILESCCOC(=O)CC(C)(C)C(Cl)CC(Cl)(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl6O2/c1-4-20-9(19)6-10(2,3)8(13)5-11(14,15)7-12(16,17)18/h8H,4-7H2,1-3H3
InChIKeyOSPCAHOLZCTPSC-UHFFFAOYSA-N
MW406.99 g/mol
LogP5.90
Rot. Bonds7

About ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate

ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate (PubChem CID 23313861) has the molecular formula C12H18Cl6O2 and a molecular weight of 406.99 g/mol. Its IUPAC name is ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate.

Molecular Properties

Compound Nameethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate
PubChem CID23313861
Molecular FormulaC12H18Cl6O2
Molecular Weight406.99 g/mol
Exact Mass403.94
IUPAC Nameethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate
SMILESCCOC(=O)CC(C)(C)C(Cl)CC(Cl)(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl6O2/c1-4-20-9(19)6-10(2,3)8(13)5-11(14,15)7-12(16,17)18/h8H,4-7H2,1-3H3
InChIKeyOSPCAHOLZCTPSC-UHFFFAOYSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.99
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate
CID 13020518
diethyl 4-chloro-2,2,4-trimethylhexanedioate
CID 131861412
ethyl 5,7,7-trichloro-8,8,8-trifluoro-4,4-dimethyloctanoate
CID 151795135
(2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate
CID 19786048
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane
CID 88763879
ethyl 4-bromo-5,5-dimethoxy-3,3-dimethylpentanoate
CID 88660802
diethyl (2S)-2-chlorobutanedioate
CID 45116938
ethyl 3,4-dichloropent-4-enoate
CID 11008877
diethyl 3,3-bis(2-methylpropyl)pentanedioate
CID 18618080
ethyl 3,3,6-trimethyl-4-oxoheptanoate
CID 58823823
ethyl 2,2,4-trichloro-5-oxohexanoate
CID 139270334

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate?
The IUPAC name of ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate (CID 23313861) is ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate.
What is the SMILES notation for ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate?
The canonical SMILES for ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate is CCOC(=O)CC(C)(C)C(Cl)CC(Cl)(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate?
The InChIKey is OSPCAHOLZCTPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl6O2/c1-4-20-9(19)6-10(2,3)8(13)5-11(14,15)7-12(16,17)18/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate?
ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate has a molecular weight of 406.99 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6,6,8,8,8-hexachloro-3,3-dimethyloctanoate is sourced from PubChem (CID 23313861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).