3,4,5-trichloropentanoic acid

C5H7Cl3O2 — CID 56627751

IUPAC3,4,5-trichloropentanoic acid
SMILESO=C(O)CC(Cl)C(Cl)CCl
InChIInChI=1S/C5H7Cl3O2/c6-2-4(8)3(7)1-5(9)10/h3-4H,1-2H2,(H,9,10)
InChIKeyDUYDBKOJEZMBKP-UHFFFAOYSA-N
MW205.47 g/mol
LogP1.91
Rot. Bonds4

About 3,4,5-trichloropentanoic acid

3,4,5-trichloropentanoic acid (PubChem CID 56627751) has the molecular formula C5H7Cl3O2 and a molecular weight of 205.47 g/mol. Its IUPAC name is 3,4,5-trichloropentanoic acid.

Molecular Properties

Compound Name3,4,5-trichloropentanoic acid
PubChem CID56627751
Molecular FormulaC5H7Cl3O2
Molecular Weight205.47 g/mol
Exact Mass203.95
IUPAC Name3,4,5-trichloropentanoic acid
SMILESO=C(O)CC(Cl)C(Cl)CCl
InChIInChI=1S/C5H7Cl3O2/c6-2-4(8)3(7)1-5(9)10/h3-4H,1-2H2,(H,9,10)
InChIKeyDUYDBKOJEZMBKP-UHFFFAOYSA-N
XLogP1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.47
LogP ≤ 51.91
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

3,4-bis(chloromethyl)hexanedioic acid
CID 538332
1,2,3,4-tetrachlorobutane
CID 155672172
(3S)-3-(chloromethyl)-4-hydroxybutanoic acid
CID 174505230
4-chloro-3-methylsulfanylbutanoic acid
CID 55301643
3-chloro-3-cyclopentylpropanoic acid
CID 67392079
3-chloro-4,4-dimethylpentanoic acid
CID 87203754
3,5,5-trichloro-6,6,6-trifluorohexanoic acid
CID 20523995
(2R)-2-bromobutanedioic acid
CID 6995506
azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229
2-sulfobutanedioic acid;hydrate
CID 87187855
5-chloro-3-(hydroxymethyl)pentanoic acid
CID 174605220
4-chloro-3-hydroxyhept-6-enoic acid
CID 87582869

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trichloropentanoic acid?
The IUPAC name of 3,4,5-trichloropentanoic acid (CID 56627751) is 3,4,5-trichloropentanoic acid.
What is the SMILES notation for 3,4,5-trichloropentanoic acid?
The canonical SMILES for 3,4,5-trichloropentanoic acid is O=C(O)CC(Cl)C(Cl)CCl.
What is the InChIKey of 3,4,5-trichloropentanoic acid?
The InChIKey is DUYDBKOJEZMBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl3O2/c6-2-4(8)3(7)1-5(9)10/h3-4H,1-2H2,(H,9,10).
What are the key properties of 3,4,5-trichloropentanoic acid?
3,4,5-trichloropentanoic acid has a molecular weight of 205.47 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trichloropentanoic acid is sourced from PubChem (CID 56627751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).