4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid

C14HCl25O2 — CID 172719134

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid
SMILESO=C(O)C(=C(C(Cl)(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C14HCl25O2/c15-4(16,2(5(17,18)13(34,35)36)1(3(40)41)6(19,20)21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)14(37,38)39/h(H,40,41)
InChIKeyGGOFEIISUKKKHP-UHFFFAOYSA-N
MW1087.48 g/mol
LogP14.87
Rot. Bonds9

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid (PubChem CID 172719134) has the molecular formula C14HCl25O2 and a molecular weight of 1087.48 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid
PubChem CID172719134
Molecular FormulaC14HCl25O2
Molecular Weight1087.48 g/mol
Exact Mass1075.22
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid
SMILESO=C(O)C(=C(C(Cl)(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C14HCl25O2/c15-4(16,2(5(17,18)13(34,35)36)1(3(40)41)6(19,20)21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)14(37,38)39/h(H,40,41)
InChIKeyGGOFEIISUKKKHP-UHFFFAOYSA-N
XLogP14.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.48
LogP ≤ 514.87
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'}

Analyze 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid with MolForge

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Related Compounds

1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-tetracontachloroicos-1-ene
CID 88923236
dilithium;hydride;2,2,2-trichloroacetic acid
CID 175045504
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid
CID 174795508
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecachloro-2,4-dimethyldodec-2-enoic acid
CID 173325255
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hexatriacontachloroheptadecane;hydrogen sulfite
CID 174515956
azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecachloro-8-fluorooctanoic acid
CID 173370306
3,3,4,4,4-pentachloro-2,2-difluorobutanoic acid
CID 154364523
2,2,3,3,4,4,4-heptachlorobutanoyl 2,2,3,3,4,4,4-heptachlorobutanoate
CID 130331707
tetramethylazanium;2,2,2-trichloroacetic acid
CID 19752148
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-hentetracontachloroicosyl hydrogen sulfite
CID 174474935
3,3-dichloro-2-methylidenebutanoic acid
CID 19901725
prop-2-enoic acid;2,2,2-trichloroacetic acid
CID 3054261

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid (CID 172719134) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid is O=C(O)C(=C(C(Cl)(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid?
The InChIKey is GGOFEIISUKKKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14HCl25O2/c15-4(16,2(5(17,18)13(34,35)36)1(3(40)41)6(19,20)21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)14(37,38)39/h(H,40,41).
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid has a molecular weight of 1087.48 g/mol, XLogP of 14.87, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecachloro-3-(1,1,2,2,2-pentachloroethyl)-2-(trichloromethyl)undec-2-enoic acid is sourced from PubChem (CID 172719134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).