5,8-dichlorododecane-6,7-dione

C12H20Cl2O2 — CID 140986134

IUPAC5,8-dichlorododecane-6,7-dione
SMILESCCCCC(Cl)C(=O)C(=O)C(Cl)CCCC
InChIInChI=1S/C12H20Cl2O2/c1-3-5-7-9(13)11(15)12(16)10(14)8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyKPLXRDMXOMQMQQ-UHFFFAOYSA-N
MW267.20 g/mol
LogP3.72
Rot. Bonds9

About 5,8-dichlorododecane-6,7-dione

5,8-dichlorododecane-6,7-dione (PubChem CID 140986134) has the molecular formula C12H20Cl2O2 and a molecular weight of 267.20 g/mol. Its IUPAC name is 5,8-dichlorododecane-6,7-dione.

Molecular Properties

Compound Name5,8-dichlorododecane-6,7-dione
PubChem CID140986134
Molecular FormulaC12H20Cl2O2
Molecular Weight267.20 g/mol
Exact Mass266.08
IUPAC Name5,8-dichlorododecane-6,7-dione
SMILESCCCCC(Cl)C(=O)C(=O)C(Cl)CCCC
InChIInChI=1S/C12H20Cl2O2/c1-3-5-7-9(13)11(15)12(16)10(14)8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyKPLXRDMXOMQMQQ-UHFFFAOYSA-N
XLogP3.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichlorododecane-6,7-dione?
The IUPAC name of 5,8-dichlorododecane-6,7-dione (CID 140986134) is 5,8-dichlorododecane-6,7-dione.
What is the SMILES notation for 5,8-dichlorododecane-6,7-dione?
The canonical SMILES for 5,8-dichlorododecane-6,7-dione is CCCCC(Cl)C(=O)C(=O)C(Cl)CCCC.
What is the InChIKey of 5,8-dichlorododecane-6,7-dione?
The InChIKey is KPLXRDMXOMQMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Cl2O2/c1-3-5-7-9(13)11(15)12(16)10(14)8-6-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 5,8-dichlorododecane-6,7-dione?
5,8-dichlorododecane-6,7-dione has a molecular weight of 267.20 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichlorododecane-6,7-dione is sourced from PubChem (CID 140986134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).