5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid

C11H18Cl4O2 — CID 88786407

IUPAC5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid
SMILESCCC(CC(C)(C)C(Cl)CC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C11H18Cl4O2/c1-4-7(9(16)17)5-10(2,3)8(12)6-11(13,14)15/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyONEWPUWCAOBEJS-UHFFFAOYSA-N
MW324.08 g/mol
LogP4.88
Rot. Bonds6

About 5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid

5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid (PubChem CID 88786407) has the molecular formula C11H18Cl4O2 and a molecular weight of 324.08 g/mol. Its IUPAC name is 5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid.

Molecular Properties

Compound Name5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid
PubChem CID88786407
Molecular FormulaC11H18Cl4O2
Molecular Weight324.08 g/mol
Exact Mass322.01
IUPAC Name5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid
SMILESCCC(CC(C)(C)C(Cl)CC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C11H18Cl4O2/c1-4-7(9(16)17)5-10(2,3)8(12)6-11(13,14)15/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyONEWPUWCAOBEJS-UHFFFAOYSA-N
XLogP4.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.08
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-ethylbutanoic acid
CID 142229949
carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane
CID 88763879
5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid
CID 88786161
CID 87086045
CID 87086045
CID 123134376
CID 123134376
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
2-ethyl-4-hydroxy-4,5-dimethylhexanoic acid
CID 114495170
5-chloro-2-ethylpentanoic acid
CID 55301111
methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate
CID 12810694
2-ethylpentanoic acid
CID 158993232
2-ethylpentanoic acid
CID 30020
S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate
CID 57055577

Frequently Asked Questions

What is the IUPAC name of 5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid?
The IUPAC name of 5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid (CID 88786407) is 5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid.
What is the SMILES notation for 5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid?
The canonical SMILES for 5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid is CCC(CC(C)(C)C(Cl)CC(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of 5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid?
The InChIKey is ONEWPUWCAOBEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Cl4O2/c1-4-7(9(16)17)5-10(2,3)8(12)6-11(13,14)15/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid?
5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid has a molecular weight of 324.08 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid is sourced from PubChem (CID 88786407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).