2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid

C9H14Cl4O2 — CID 19068500

IUPAC2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid
SMILESCCCCCC(Cl)(CC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C9H14Cl4O2/c1-2-3-4-5-8(10,7(14)15)6-9(11,12)13/h2-6H2,1H3,(H,14,15)
InChIKeyZBLOABZTGOBROP-UHFFFAOYSA-N
MW296.02 g/mol
LogP4.39
Rot. Bonds6

About 2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid

2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid (PubChem CID 19068500) has the molecular formula C9H14Cl4O2 and a molecular weight of 296.02 g/mol. Its IUPAC name is 2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid.

Molecular Properties

Compound Name2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid
PubChem CID19068500
Molecular FormulaC9H14Cl4O2
Molecular Weight296.02 g/mol
Exact Mass293.97
IUPAC Name2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid
SMILESCCCCCC(Cl)(CC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C9H14Cl4O2/c1-2-3-4-5-8(10,7(14)15)6-9(11,12)13/h2-6H2,1H3,(H,14,15)
InChIKeyZBLOABZTGOBROP-UHFFFAOYSA-N
XLogP4.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.02
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2-chloro-2-ethylheptanoic acid
CID 178066916
2-butyl-2-chlorohexanoic acid
CID 178066863
2-chloro-2-methylheptanoic acid
CID 154037694
2-chloro-2-decylpropanedioic acid
CID 4986950
2-bromo-2-chlorooctadecanoic acid
CID 154381060
2,2,3,3-tetrachlorodecanoic acid
CID 91357107
octadecane-1,1,1-tricarboxylic acid
CID 57231234
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-hydroxy-2-pentylheptanoic acid
CID 18462857
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,2-difluoroheptanoic acid
CID 14928309

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid?
The IUPAC name of 2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid (CID 19068500) is 2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid.
What is the SMILES notation for 2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid?
The canonical SMILES for 2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid is CCCCCC(Cl)(CC(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of 2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid?
The InChIKey is ZBLOABZTGOBROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl4O2/c1-2-3-4-5-8(10,7(14)15)6-9(11,12)13/h2-6H2,1H3,(H,14,15).
What are the key properties of 2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid?
2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid has a molecular weight of 296.02 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid is sourced from PubChem (CID 19068500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).