2,3,4,6,7,8,11-heptachlorotridecane

C13H21Cl7 — CID 121232962

IUPAC2,3,4,6,7,8,11-heptachlorotridecane
SMILESCCC(Cl)CCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl
InChIInChI=1S/C13H21Cl7/c1-3-8(15)4-5-9(16)13(20)11(18)6-10(17)12(19)7(2)14/h7-13H,3-6H2,1-2H3
InChIKeyHVAZUEGTYITCDZ-UHFFFAOYSA-N
MW425.48 g/mol
LogP6.84
Rot. Bonds10

About 2,3,4,6,7,8,11-heptachlorotridecane

2,3,4,6,7,8,11-heptachlorotridecane (PubChem CID 121232962) has the molecular formula C13H21Cl7 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2,3,4,6,7,8,11-heptachlorotridecane.

Molecular Properties

Compound Name2,3,4,6,7,8,11-heptachlorotridecane
PubChem CID121232962
Molecular FormulaC13H21Cl7
Molecular Weight425.48 g/mol
Exact Mass421.95
IUPAC Name2,3,4,6,7,8,11-heptachlorotridecane
SMILESCCC(Cl)CCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl
InChIInChI=1S/C13H21Cl7/c1-3-8(15)4-5-9(16)13(20)11(18)6-10(17)12(19)7(2)14/h7-13H,3-6H2,1-2H3
InChIKeyHVAZUEGTYITCDZ-UHFFFAOYSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,11-heptachlorotridecane?
The IUPAC name of 2,3,4,6,7,8,11-heptachlorotridecane (CID 121232962) is 2,3,4,6,7,8,11-heptachlorotridecane.
What is the SMILES notation for 2,3,4,6,7,8,11-heptachlorotridecane?
The canonical SMILES for 2,3,4,6,7,8,11-heptachlorotridecane is CCC(Cl)CCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl.
What is the InChIKey of 2,3,4,6,7,8,11-heptachlorotridecane?
The InChIKey is HVAZUEGTYITCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Cl7/c1-3-8(15)4-5-9(16)13(20)11(18)6-10(17)12(19)7(2)14/h7-13H,3-6H2,1-2H3.
What are the key properties of 2,3,4,6,7,8,11-heptachlorotridecane?
2,3,4,6,7,8,11-heptachlorotridecane has a molecular weight of 425.48 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,11-heptachlorotridecane is sourced from PubChem (CID 121232962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).