1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane

C11H3Cl21 — CID 102151886

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane
SMILESCC(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)C(Cl)(Cl)Cl
InChIInChI=1S/C11H3Cl21/c1-2(12,13)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h1H3
InChIKeyQPUBMQHFNNKUQO-UHFFFAOYSA-N
MW879.66 g/mol
LogP12.94
Rot. Bonds8

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane (PubChem CID 102151886) has the molecular formula C11H3Cl21 and a molecular weight of 879.66 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane
PubChem CID102151886
Molecular FormulaC11H3Cl21
Molecular Weight879.66 g/mol
Exact Mass869.37
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane
SMILESCC(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)C(Cl)(Cl)Cl
InChIInChI=1S/C11H3Cl21/c1-2(12,13)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h1H3
InChIKeyQPUBMQHFNNKUQO-UHFFFAOYSA-N
XLogP12.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.66
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane with MolForge

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tetratriacontachlorohexadecane
CID 172862092
N,N,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-tritetracontachloroicosan-1-amine
CID 87566270
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecachlorodecanal
CID 173310299
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
1,2,2,3,3,4,4,5,5,6,6,6-dodecachlorohexan-1-ol
CID 87603621
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
2,2-dichloropropane;zinc
CID 162195997
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-nonadecachloro-10-(1,1,2,2,3,3,4,4,5,5,5-undecachloropentyl)cyclodecane
CID 88757589
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecachlorohexane-1-sulfinic acid
CID 174795508
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecachloro-10-methylundecane
CID 175011605
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecachlorodecan-2-yl formate
CID 91102486
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosachlorododecane-1-sulfonate
CID 174462244

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane (CID 102151886) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane is CC(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)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane?
The InChIKey is QPUBMQHFNNKUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3Cl21/c1-2(12,13)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane has a molecular weight of 879.66 g/mol, XLogP of 12.94, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosachloroundecane is sourced from PubChem (CID 102151886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).