2,3,4,4,4-pentachloro-2,3-bis(trichloromethyl)butanoic acid

C6HCl11O2 — CID 174927745

IUPAC2,3,4,4,4-pentachloro-2,3-bis(trichloromethyl)butanoic acid
SMILESO=C(O)C(Cl)(C(Cl)(Cl)Cl)C(Cl)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6HCl11O2/c7-2(1(18)19,4(9,10)11)3(8,5(12,13)14)6(15,16)17/h(H,18,19)
InChIKeyCTJUSTAKBZDZMK-UHFFFAOYSA-N
MW495.06 g/mol
LogP6.14
Rot. Bonds2

About 2,3,4,4,4-pentachloro-2,3-bis(trichloromethyl)butanoic acid

2,3,4,4,4-pentachloro-2,3-bis(trichloromethyl)butanoic acid (PubChem CID 174927745) has the molecular formula C6HCl11O2 and a molecular weight of 495.06 g/mol. Its IUPAC name is 2,3,4,4,4-pentachloro-2,3-bis(trichloromethyl)butanoic acid.

Molecular Properties

Compound Name2,3,4,4,4-pentachloro-2,3-bis(trichloromethyl)butanoic acid
PubChem CID174927745
Molecular FormulaC6HCl11O2
Molecular Weight495.06 g/mol
Exact Mass489.66
IUPAC Name2,3,4,4,4-pentachloro-2,3-bis(trichloromethyl)butanoic acid
SMILESO=C(O)C(Cl)(C(Cl)(Cl)Cl)C(Cl)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C6HCl11O2/c7-2(1(18)19,4(9,10)11)3(8,5(12,13)14)6(15,16)17/h(H,18,19)
InChIKeyCTJUSTAKBZDZMK-UHFFFAOYSA-N
XLogP6.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.06
LogP ≤ 56.14
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

tetramethylazanium;2,2,2-trichloroacetic acid
CID 19752148
3,3,3-trichloro-2,2-dihydroxypropanoic acid
CID 2723815
dilithium;hydride;2,2,2-trichloroacetic acid
CID 175045504
CID 87918969
CID 87918969
2,2-dichloro-2-fluoroacetic acid;silver
CID 88843250
3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid
CID 154364523
2-bromo-2-chloropropanoic acid
CID 523004
lithium;2-chloro-2,2-difluoroacetic acid;hydride
CID 173193324
magnesium;2-chloro-2,2-difluoroacetic acid;hydride
CID 173148717
2-chloro-2-hydroxypropanoic acid;silver
CID 175606695
2-carboxy-1,3-dihydroxy-1,3-dioxopropan-2-olate
CID 101418839
2,2,3-trichloro-3-methylbutanoic acid
CID 54283694

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4,4-pentachloro-2,3-bis(trichloromethyl)butanoic acid?
The IUPAC name of 2,3,4,4,4-pentachloro-2,3-bis(trichloromethyl)butanoic acid (CID 174927745) is 2,3,4,4,4-pentachloro-2,3-bis(trichloromethyl)butanoic acid.
What is the SMILES notation for 2,3,4,4,4-pentachloro-2,3-bis(trichloromethyl)butanoic acid?
The canonical SMILES for 2,3,4,4,4-pentachloro-2,3-bis(trichloromethyl)butanoic acid is O=C(O)C(Cl)(C(Cl)(Cl)Cl)C(Cl)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2,3,4,4,4-pentachloro-2,3-bis(trichloromethyl)butanoic acid?
The InChIKey is CTJUSTAKBZDZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl11O2/c7-2(1(18)19,4(9,10)11)3(8,5(12,13)14)6(15,16)17/h(H,18,19).
What are the key properties of 2,3,4,4,4-pentachloro-2,3-bis(trichloromethyl)butanoic acid?
2,3,4,4,4-pentachloro-2,3-bis(trichloromethyl)butanoic acid has a molecular weight of 495.06 g/mol, XLogP of 6.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4,4-pentachloro-2,3-bis(trichloromethyl)butanoic acid is sourced from PubChem (CID 174927745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).