1,1,2,2,3,3,4,4,5,7,7,7-dodecachloroheptyl 2-methylprop-2-enoate

C11H8Cl12O2 — CID 155776476

IUPAC1,1,2,2,3,3,4,4,5,7,7,7-dodecachloroheptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C11H8Cl12O2/c1-4(2)6(24)25-11(22,23)10(20,21)9(18,19)8(16,17)5(12)3-7(13,14)15/h5H,1,3H2,2H3
InChIKeyQYSISNKAXXFRMN-UHFFFAOYSA-N
MW597.62 g/mol
LogP8.13
Rot. Bonds7

About 1,1,2,2,3,3,4,4,5,7,7,7-dodecachloroheptyl 2-methylprop-2-enoate

1,1,2,2,3,3,4,4,5,7,7,7-dodecachloroheptyl 2-methylprop-2-enoate (PubChem CID 155776476) has the molecular formula C11H8Cl12O2 and a molecular weight of 597.62 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,7,7,7-dodecachloroheptyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,7,7,7-dodecachloroheptyl 2-methylprop-2-enoate
PubChem CID155776476
Molecular FormulaC11H8Cl12O2
Molecular Weight597.62 g/mol
Exact Mass591.68
IUPAC Name1,1,2,2,3,3,4,4,5,7,7,7-dodecachloroheptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C11H8Cl12O2/c1-4(2)6(24)25-11(22,23)10(20,21)9(18,19)8(16,17)5(12)3-7(13,14)15/h5H,1,3H2,2H3
InChIKeyQYSISNKAXXFRMN-UHFFFAOYSA-N
XLogP8.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 58.13
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

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecachlorooctyl 2-methylprop-2-enoate
CID 172707833
[2,6-dimethyl-6-(2-methylprop-2-enoyloxy)-4-oxoheptan-2-yl] 2-methylprop-2-enoate
CID 139852007
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
2-[2-(2-methylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 2-methylprop-2-enoate
CID 150274011
[2-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 139619196
[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 87402298
(5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl) 2-methylprop-2-enoate
CID 147136545
3-methylpent-1-yn-3-yl 2-methylprop-2-enoate
CID 54513206
(3-acetyloxy-2-methylbutan-2-yl) 2-methylprop-2-enoate
CID 21403547
(3,5,5,5-tetrachloro-2-methylpentan-2-yl) dihydrogen phosphate
CID 54000646
1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride
CID 87615318
1,1,2-tribromoethyl 2-methylprop-2-enoate
CID 87486491

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,7,7,7-dodecachloroheptyl 2-methylprop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,7,7,7-dodecachloroheptyl 2-methylprop-2-enoate (CID 155776476) is 1,1,2,2,3,3,4,4,5,7,7,7-dodecachloroheptyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,7,7,7-dodecachloroheptyl 2-methylprop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,7,7,7-dodecachloroheptyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,7,7,7-dodecachloroheptyl 2-methylprop-2-enoate?
The InChIKey is QYSISNKAXXFRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl12O2/c1-4(2)6(24)25-11(22,23)10(20,21)9(18,19)8(16,17)5(12)3-7(13,14)15/h5H,1,3H2,2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,7,7,7-dodecachloroheptyl 2-methylprop-2-enoate?
1,1,2,2,3,3,4,4,5,7,7,7-dodecachloroheptyl 2-methylprop-2-enoate has a molecular weight of 597.62 g/mol, XLogP of 8.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,7,7,7-dodecachloroheptyl 2-methylprop-2-enoate is sourced from PubChem (CID 155776476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).