2-(1,2,2,2-tetrachloroethylidene)hexanoic acid

C8H10Cl4O2 — CID 173169769

IUPAC2-(1,2,2,2-tetrachloroethylidene)hexanoic acid
SMILESCCCCC(C(=O)O)=C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl4O2/c1-2-3-4-5(7(13)14)6(9)8(10,11)12/h2-4H2,1H3,(H,13,14)
InChIKeyUARSHOHWLDUCJY-UHFFFAOYSA-N
MW279.98 g/mol
LogP4.12
Rot. Bonds4

About 2-(1,2,2,2-tetrachloroethylidene)hexanoic acid

2-(1,2,2,2-tetrachloroethylidene)hexanoic acid (PubChem CID 173169769) has the molecular formula C8H10Cl4O2 and a molecular weight of 279.98 g/mol. Its IUPAC name is 2-(1,2,2,2-tetrachloroethylidene)hexanoic acid.

Molecular Properties

Compound Name2-(1,2,2,2-tetrachloroethylidene)hexanoic acid
PubChem CID173169769
Molecular FormulaC8H10Cl4O2
Molecular Weight279.98 g/mol
Exact Mass277.94
IUPAC Name2-(1,2,2,2-tetrachloroethylidene)hexanoic acid
SMILESCCCCC(C(=O)O)=C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl4O2/c1-2-3-4-5(7(13)14)6(9)8(10,11)12/h2-4H2,1H3,(H,13,14)
InChIKeyUARSHOHWLDUCJY-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.98
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-butyl-3-octylbut-2-enedioic acid
CID 54144234
(2Z)-2-(1-hydroxyethylidene)hexanoic acid
CID 54715870
(Z)-2-butyl-3-methylbut-2-enedioic acid
CID 19039252
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
hypochlorous acid;pentanoic acid
CID 157152267
(3Z)-3-(1-hydroxyethylidene)heptan-2-one;(2Z)-2-(1-hydroxyethylidene)hexanoic acid;oxovanadium
CID 54715869
(Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate
CID 23372420
pentanoyl chloride;hydrofluoride
CID 174423538
4,5-dibutyloct-4-ene-3,6-dione
CID 142732259
(E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid
CID 88685493
(E)-3-butoxycarbonyl-2-butylhept-2-enoic acid
CID 87506880
(Z)-dodec-3-ene-1,3,4-tricarboxylic acid
CID 121299760

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2,2-tetrachloroethylidene)hexanoic acid?
The IUPAC name of 2-(1,2,2,2-tetrachloroethylidene)hexanoic acid (CID 173169769) is 2-(1,2,2,2-tetrachloroethylidene)hexanoic acid.
What is the SMILES notation for 2-(1,2,2,2-tetrachloroethylidene)hexanoic acid?
The canonical SMILES for 2-(1,2,2,2-tetrachloroethylidene)hexanoic acid is CCCCC(C(=O)O)=C(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2-(1,2,2,2-tetrachloroethylidene)hexanoic acid?
The InChIKey is UARSHOHWLDUCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl4O2/c1-2-3-4-5(7(13)14)6(9)8(10,11)12/h2-4H2,1H3,(H,13,14).
What are the key properties of 2-(1,2,2,2-tetrachloroethylidene)hexanoic acid?
2-(1,2,2,2-tetrachloroethylidene)hexanoic acid has a molecular weight of 279.98 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2,2-tetrachloroethylidene)hexanoic acid is sourced from PubChem (CID 173169769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).