2-chloro-2-(2,2-dichloroethenyl)-4-ethyloctanoic acid

C12H19Cl3O2 — CID 87385388

IUPAC2-chloro-2-(2,2-dichloroethenyl)-4-ethyloctanoic acid
SMILESCCCCC(CC)CC(Cl)(C=C(Cl)Cl)C(=O)O
InChIInChI=1S/C12H19Cl3O2/c1-3-5-6-9(4-2)7-12(15,11(16)17)8-10(13)14/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyZDVNPADWJSBNCA-UHFFFAOYSA-N
MW301.64 g/mol
LogP4.97
Rot. Bonds8

About 2-chloro-2-(2,2-dichloroethenyl)-4-ethyloctanoic acid

2-chloro-2-(2,2-dichloroethenyl)-4-ethyloctanoic acid (PubChem CID 87385388) has the molecular formula C12H19Cl3O2 and a molecular weight of 301.64 g/mol. Its IUPAC name is 2-chloro-2-(2,2-dichloroethenyl)-4-ethyloctanoic acid.

Molecular Properties

Compound Name2-chloro-2-(2,2-dichloroethenyl)-4-ethyloctanoic acid
PubChem CID87385388
Molecular FormulaC12H19Cl3O2
Molecular Weight301.64 g/mol
Exact Mass300.05
IUPAC Name2-chloro-2-(2,2-dichloroethenyl)-4-ethyloctanoic acid
SMILESCCCCC(CC)CC(Cl)(C=C(Cl)Cl)C(=O)O
InChIInChI=1S/C12H19Cl3O2/c1-3-5-6-9(4-2)7-12(15,11(16)17)8-10(13)14/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyZDVNPADWJSBNCA-UHFFFAOYSA-N
XLogP4.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.64
LogP ≤ 54.97
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

2-(2-ethylhexyl)-2-methylpropanedioyl dichloride
CID 59838559
4-ethyl-2-methyl-2-propan-2-yloctanoic acid
CID 83148291
(Z)-but-2-enedioic acid;3-(chloromethyl)heptane
CID 162335318
4,4-bis(2-ethylhexyl)heptanedioic acid
CID 172816539
2,2,3-tris(2-ethylhexyl)pentanedioic acid
CID 87841411
5,5-bis(2-ethylhexyl)nonanedioic acid
CID 141156273
2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol
CID 23628776
2,2-bis(2-ethylhexyl)icosanedioic acid
CID 87117283
2,2,3,3-tetrakis(2-ethylhexyl)hexanedioic acid
CID 87564803
dihydroxy(oxo)phosphanium;3-ethylheptane
CID 88713628
2-(aminomethyl)-2-cyclopropyl-4-ethyloctanoic acid
CID 106489741
zinc bis(3-ethylheptanoate)
CID 159696376

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(2,2-dichloroethenyl)-4-ethyloctanoic acid?
The IUPAC name of 2-chloro-2-(2,2-dichloroethenyl)-4-ethyloctanoic acid (CID 87385388) is 2-chloro-2-(2,2-dichloroethenyl)-4-ethyloctanoic acid.
What is the SMILES notation for 2-chloro-2-(2,2-dichloroethenyl)-4-ethyloctanoic acid?
The canonical SMILES for 2-chloro-2-(2,2-dichloroethenyl)-4-ethyloctanoic acid is CCCCC(CC)CC(Cl)(C=C(Cl)Cl)C(=O)O.
What is the InChIKey of 2-chloro-2-(2,2-dichloroethenyl)-4-ethyloctanoic acid?
The InChIKey is ZDVNPADWJSBNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Cl3O2/c1-3-5-6-9(4-2)7-12(15,11(16)17)8-10(13)14/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-chloro-2-(2,2-dichloroethenyl)-4-ethyloctanoic acid?
2-chloro-2-(2,2-dichloroethenyl)-4-ethyloctanoic acid has a molecular weight of 301.64 g/mol, XLogP of 4.97, 8 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-dichloroethenyl)-4-ethyloctanoic acid is sourced from PubChem (CID 87385388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).