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

C9H14Cl4O2 — CID 88786161

IUPAC5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid
SMILESCC(C)(CCC(=O)O)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl4O2/c1-8(2,4-3-7(14)15)6(10)5-9(11,12)13/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyKAOQNGYGKODFAR-UHFFFAOYSA-N
MW296.02 g/mol
LogP4.25
Rot. Bonds5

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

5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid (PubChem CID 88786161) has the molecular formula C9H14Cl4O2 and a molecular weight of 296.02 g/mol. Its IUPAC name is 5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid.

Molecular Properties

Compound Name5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid
PubChem CID88786161
Molecular FormulaC9H14Cl4O2
Molecular Weight296.02 g/mol
Exact Mass293.97
IUPAC Name5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid
SMILESCC(C)(CCC(=O)O)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl4O2/c1-8(2,4-3-7(14)15)6(10)5-9(11,12)13/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyKAOQNGYGKODFAR-UHFFFAOYSA-N
XLogP4.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.02
LogP ≤ 54.25
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

S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate
CID 57055577
5,7,7,7-tetrachloro-2-ethyl-4,4-dimethylheptanoic acid
CID 88786407
carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane
CID 88763879
5-hydroxy-4,4-dimethylhexanoic acid
CID 19354060
2,2-dimethylbutane-1,1,4-tricarboxylic acid
CID 86125783
5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid
CID 88787051
6,8,8,8-tetrachloro-5-(hydroxymethyl)-5-methyl-3-oxooctanoic acid
CID 88763948
7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid
CID 23330251
4,4-dimethylhexanoic acid
CID 12563914
3-chloro-4,4-dimethylpentanoic acid
CID 87203754
5-(aminomethyl)-4,4-dimethylheptanoic acid
CID 87933136
4-hydroxy-4,6-dimethylheptanoic acid
CID 66324059

Frequently Asked Questions

What is the IUPAC name of 5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid?
The IUPAC name of 5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid (CID 88786161) is 5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid.
What is the SMILES notation for 5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid?
The canonical SMILES for 5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid is CC(C)(CCC(=O)O)C(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of 5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid?
The InChIKey is KAOQNGYGKODFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl4O2/c1-8(2,4-3-7(14)15)6(10)5-9(11,12)13/h6H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid?
5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid has a molecular weight of 296.02 g/mol, XLogP of 4.25, 5 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-4,4-dimethylheptanoic acid is sourced from PubChem (CID 88786161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).