1,1,1,21,21,21-hexachloro-11-methylhenicosane

C22H40Cl6 — CID 150612565

IUPAC1,1,1,21,21,21-hexachloro-11-methylhenicosane
SMILESCC(CCCCCCCCCC(Cl)(Cl)Cl)CCCCCCCCCC(Cl)(Cl)Cl
InChIInChI=1S/C22H40Cl6/c1-20(16-12-8-4-2-6-10-14-18-21(23,24)25)17-13-9-5-3-7-11-15-19-22(26,27)28/h20H,2-19H2,1H3
InChIKeyIUFFJIMKQVDQFP-UHFFFAOYSA-N
MW517.28 g/mol
LogP11.38
Rot. Bonds18

About 1,1,1,21,21,21-hexachloro-11-methylhenicosane

1,1,1,21,21,21-hexachloro-11-methylhenicosane (PubChem CID 150612565) has the molecular formula C22H40Cl6 and a molecular weight of 517.28 g/mol. Its IUPAC name is 1,1,1,21,21,21-hexachloro-11-methylhenicosane.

Molecular Properties

Compound Name1,1,1,21,21,21-hexachloro-11-methylhenicosane
PubChem CID150612565
Molecular FormulaC22H40Cl6
Molecular Weight517.28 g/mol
Exact Mass514.13
IUPAC Name1,1,1,21,21,21-hexachloro-11-methylhenicosane
SMILESCC(CCCCCCCCCC(Cl)(Cl)Cl)CCCCCCCCCC(Cl)(Cl)Cl
InChIInChI=1S/C22H40Cl6/c1-20(16-12-8-4-2-6-10-14-18-21(23,24)25)17-13-9-5-3-7-11-15-19-22(26,27)28/h20H,2-19H2,1H3
InChIKeyIUFFJIMKQVDQFP-UHFFFAOYSA-N
XLogP11.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.28
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1,1,2,17,17,17-hexachloroheptadecan-1-amine
CID 174366530
N,N,1,17,17,17-hexachloroheptadecan-1-amine
CID 174427803
8,12-dimethylicosane-1,20-diol
CID 170848864
15-methylhexatriacontane
CID 86002594
6-methyloctacosane
CID 22223942
8-methyloctadecane
CID 530154
11-methylpentacosane
CID 526107
7,13-dimethylnonatriacontane
CID 91752073
7,13-dimethylhexacosane
CID 91751102

Frequently Asked Questions

What is the IUPAC name of 1,1,1,21,21,21-hexachloro-11-methylhenicosane?
The IUPAC name of 1,1,1,21,21,21-hexachloro-11-methylhenicosane (CID 150612565) is 1,1,1,21,21,21-hexachloro-11-methylhenicosane.
What is the SMILES notation for 1,1,1,21,21,21-hexachloro-11-methylhenicosane?
The canonical SMILES for 1,1,1,21,21,21-hexachloro-11-methylhenicosane is CC(CCCCCCCCCC(Cl)(Cl)Cl)CCCCCCCCCC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,21,21,21-hexachloro-11-methylhenicosane?
The InChIKey is IUFFJIMKQVDQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40Cl6/c1-20(16-12-8-4-2-6-10-14-18-21(23,24)25)17-13-9-5-3-7-11-15-19-22(26,27)28/h20H,2-19H2,1H3.
What are the key properties of 1,1,1,21,21,21-hexachloro-11-methylhenicosane?
1,1,1,21,21,21-hexachloro-11-methylhenicosane has a molecular weight of 517.28 g/mol, XLogP of 11.38, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,21,21,21-hexachloro-11-methylhenicosane is sourced from PubChem (CID 150612565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).