1,1,1,7-tetrachloroheptane

C7H12Cl4 — CID 19821

IUPAC1,1,1,7-tetrachloroheptane
SMILESClCCCCCCC(Cl)(Cl)Cl
InChIInChI=1S/C7H12Cl4/c8-6-4-2-1-3-5-7(9,10)11/h1-6H2
InChIKeyHIZWVJSDYNNBMS-UHFFFAOYSA-N
MW237.98 g/mol
LogP4.55
Rot. Bonds5

About 1,1,1,7-tetrachloroheptane

1,1,1,7-tetrachloroheptane (PubChem CID 19821) has the molecular formula C7H12Cl4 and a molecular weight of 237.98 g/mol. Its IUPAC name is 1,1,1,7-tetrachloroheptane.

Molecular Properties

Compound Name1,1,1,7-tetrachloroheptane
PubChem CID19821
Molecular FormulaC7H12Cl4
Molecular Weight237.98 g/mol
Exact Mass235.97
IUPAC Name1,1,1,7-tetrachloroheptane
SMILESClCCCCCCC(Cl)(Cl)Cl
InChIInChI=1S/C7H12Cl4/c8-6-4-2-1-3-5-7(9,10)11/h1-6H2
InChIKeyHIZWVJSDYNNBMS-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.98
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1,7-tetrachloroheptane?
The IUPAC name of 1,1,1,7-tetrachloroheptane (CID 19821) is 1,1,1,7-tetrachloroheptane.
What is the SMILES notation for 1,1,1,7-tetrachloroheptane?
The canonical SMILES for 1,1,1,7-tetrachloroheptane is ClCCCCCCC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,7-tetrachloroheptane?
The InChIKey is HIZWVJSDYNNBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl4/c8-6-4-2-1-3-5-7(9,10)11/h1-6H2.
What are the key properties of 1,1,1,7-tetrachloroheptane?
1,1,1,7-tetrachloroheptane has a molecular weight of 237.98 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,7-tetrachloroheptane is sourced from PubChem (CID 19821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).