butane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene

C14H15Cl7 — CID 174738609

IUPACbutane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
SMILESCCCC.ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
InChIInChI=1S/C10H5Cl7.C4H10/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;1-3-4-2/h1-5H;3-4H2,1-2H3
InChIKeyKPLMCBWLIIFLBQ-UHFFFAOYSA-N
MW431.45 g/mol
LogP7.05
Rot. Bonds1

About butane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene

butane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene (PubChem CID 174738609) has the molecular formula C14H15Cl7 and a molecular weight of 431.45 g/mol. Its IUPAC name is butane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene.

Molecular Properties

Compound Namebutane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
PubChem CID174738609
Molecular FormulaC14H15Cl7
Molecular Weight431.45 g/mol
Exact Mass427.90
IUPAC Namebutane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
SMILESCCCC.ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
InChIInChI=1S/C10H5Cl7.C4H10/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;1-3-4-2/h1-5H;3-4H2,1-2H3
InChIKeyKPLMCBWLIIFLBQ-UHFFFAOYSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene?
The IUPAC name of butane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene (CID 174738609) is butane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene.
What is the SMILES notation for butane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene?
The canonical SMILES for butane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene is CCCC.ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl.
What is the InChIKey of butane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene?
The InChIKey is KPLMCBWLIIFLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl7.C4H10/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17;1-3-4-2/h1-5H;3-4H2,1-2H3.
What are the key properties of butane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene?
butane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene has a molecular weight of 431.45 g/mol, XLogP of 7.05, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene is sourced from PubChem (CID 174738609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).