methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate

C11H18Cl4O2 — CID 12810694

IUPACmethyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate
SMILESCCC(C(=O)OC)C(C)(C)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl4O2/c1-5-7(9(16)17-4)10(2,3)8(12)6-11(13,14)15/h7-8H,5-6H2,1-4H3
InChIKeySUSVBMKNBCIVRI-UHFFFAOYSA-N
MW324.08 g/mol
LogP4.58
Rot. Bonds5

About methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate

methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate (PubChem CID 12810694) has the molecular formula C11H18Cl4O2 and a molecular weight of 324.08 g/mol. Its IUPAC name is methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate
PubChem CID12810694
Molecular FormulaC11H18Cl4O2
Molecular Weight324.08 g/mol
Exact Mass322.01
IUPAC Namemethyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate
SMILESCCC(C(=O)OC)C(C)(C)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C11H18Cl4O2/c1-5-7(9(16)17-4)10(2,3)8(12)6-11(13,14)15/h7-8H,5-6H2,1-4H3
InChIKeySUSVBMKNBCIVRI-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.08
LogP ≤ 54.58
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

methyl 2-ethyl-3,3-dimethylpentanoate
CID 13113712
carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane
CID 88763879
methyl 2-(dimethylamino)butanoate
CID 14644900
methyl (2R)-4,4,4-trichloro-2-methylbutanoate
CID 6932681
methyl 2-ethyl-3-hydroxy-5-methyl-3-(2-methylpropyl)hexanoate
CID 114868675
methyl (2S)-2,3,3,3-tetrachloropropanoate
CID 5324933
methyl (2S)-2-amino-4-chloro-4-methylpentanoate
CID 122367431
5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid
CID 88786407
methyl 3-cyclopropyl-2-ethyl-3-hydroxybutanoate
CID 62394744
5-methoxycarbonyl-4,4-dimethylheptanoic acid
CID 142079394
methyl 2-(3,3-dimethylbutan-2-ylamino)butanoate
CID 104827622
tetramethyl 1-chloropropane-1,1,2,3-tetracarboxylate
CID 71381340

Frequently Asked Questions

What is the IUPAC name of methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate?
The IUPAC name of methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate (CID 12810694) is methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate.
What is the SMILES notation for methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate?
The canonical SMILES for methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate is CCC(C(=O)OC)C(C)(C)C(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate?
The InChIKey is SUSVBMKNBCIVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Cl4O2/c1-5-7(9(16)17-4)10(2,3)8(12)6-11(13,14)15/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate?
methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate has a molecular weight of 324.08 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate is sourced from PubChem (CID 12810694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).