1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate

C12H5Cl17O2 — CID 172707833

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H5Cl17O2/c1-3(2)4(30)31-12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h1H2,2H3
InChIKeyDVKOLCFDVXWIKO-UHFFFAOYSA-N
MW783.87 g/mol
LogP10.65
Rot. Bonds8

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate (PubChem CID 172707833) has the molecular formula C12H5Cl17O2 and a molecular weight of 783.87 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate
PubChem CID172707833
Molecular FormulaC12H5Cl17O2
Molecular Weight783.87 g/mol
Exact Mass775.50
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H5Cl17O2/c1-3(2)4(30)31-12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h1H2,2H3
InChIKeyDVKOLCFDVXWIKO-UHFFFAOYSA-N
XLogP10.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.87
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,1,2,2,3,3,4,4,5,7,7,7-dodecachloroheptyl 2-methylprop-2-enoate
CID 155776476
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
1,1-bis(dihydroxyphosphinothioyl)ethyl 2-methylprop-2-enoate
CID 91322231
[2-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 139619196
2-[2-(2-methylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 2-methylprop-2-enoate
CID 150274011
[2-methyl-3,3-bis(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 142750800
2-hydrazinylpropan-2-yl 2-methylprop-2-enoate
CID 163490890
[1-(2-methylprop-2-enoyloxy)-1-oxophosphaniumylethyl]-oxophosphanium
CID 151778354
[1-(2-methylprop-2-enoyloxy)-1-phosphonooxyhexyl] 2-methylprop-2-enoate
CID 88595404
(3-acetyloxy-2-methylbutan-2-yl) 2-methylprop-2-enoate
CID 21403547
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
[1-chloro-1,1,2-tris(2-methylprop-2-enoyloxy)hexan-2-yl] 2-methylprop-2-enoate
CID 140510055

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate (CID 172707833) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate?
The InChIKey is DVKOLCFDVXWIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl17O2/c1-3(2)4(30)31-12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h1H2,2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate has a molecular weight of 783.87 g/mol, XLogP of 10.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate is sourced from PubChem (CID 172707833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).