2,3,5,6,8,9,11,12-octachlorotridecane

C13H20Cl8 — CID 169186703

IUPAC2,3,5,6,8,9,11,12-octachlorotridecane
SMILESCC(Cl)C(Cl)CC(Cl)C(Cl)CC(Cl)C(Cl)CC(Cl)C(C)Cl
InChIInChI=1S/C13H20Cl8/c1-6(14)8(16)3-10(18)12(20)5-13(21)11(19)4-9(17)7(2)15/h6-13H,3-5H2,1-2H3
InChIKeyHDSXKDGFYKSSTM-UHFFFAOYSA-N
MW459.93 g/mol
LogP7.06
Rot. Bonds10

About 2,3,5,6,8,9,11,12-octachlorotridecane

2,3,5,6,8,9,11,12-octachlorotridecane (PubChem CID 169186703) has the molecular formula C13H20Cl8 and a molecular weight of 459.93 g/mol. Its IUPAC name is 2,3,5,6,8,9,11,12-octachlorotridecane.

Molecular Properties

Compound Name2,3,5,6,8,9,11,12-octachlorotridecane
PubChem CID169186703
Molecular FormulaC13H20Cl8
Molecular Weight459.93 g/mol
Exact Mass455.91
IUPAC Name2,3,5,6,8,9,11,12-octachlorotridecane
SMILESCC(Cl)C(Cl)CC(Cl)C(Cl)CC(Cl)C(Cl)CC(Cl)C(C)Cl
InChIInChI=1S/C13H20Cl8/c1-6(14)8(16)3-10(18)12(20)5-13(21)11(19)4-9(17)7(2)15/h6-13H,3-5H2,1-2H3
InChIKeyHDSXKDGFYKSSTM-UHFFFAOYSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1,4,5-tetrachlorohexan-2-ol
CID 87756371
(2R,3R)-2,3-dichloropentane
CID 6431009
2,3-dichloro-N-methylbutan-1-amine
CID 137401962
2,3,6,9-tetrachlorodecane
CID 146677823
1,2,3,4-tetrachloropentane
CID 14572537
chloro(trimethyl)phosphanium
CID 15830224
2-chloro-5-methylhexan-3-ol
CID 116863615
2,4-dichloro-3-methylpentane
CID 89169064
2,5,6,9-tetrachlorodecane
CID 86195617
1,3-dichloro-2-(chloromethyl)butane
CID 87685520
dichloro-hydroxy-propan-2-ylphosphanium
CID 88598188
bis(1,1-dichloroethane);bis(1,2-dichloroethane)
CID 175329145

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6,8,9,11,12-octachlorotridecane?
The IUPAC name of 2,3,5,6,8,9,11,12-octachlorotridecane (CID 169186703) is 2,3,5,6,8,9,11,12-octachlorotridecane.
What is the SMILES notation for 2,3,5,6,8,9,11,12-octachlorotridecane?
The canonical SMILES for 2,3,5,6,8,9,11,12-octachlorotridecane is CC(Cl)C(Cl)CC(Cl)C(Cl)CC(Cl)C(Cl)CC(Cl)C(C)Cl.
What is the InChIKey of 2,3,5,6,8,9,11,12-octachlorotridecane?
The InChIKey is HDSXKDGFYKSSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl8/c1-6(14)8(16)3-10(18)12(20)5-13(21)11(19)4-9(17)7(2)15/h6-13H,3-5H2,1-2H3.
What are the key properties of 2,3,5,6,8,9,11,12-octachlorotridecane?
2,3,5,6,8,9,11,12-octachlorotridecane has a molecular weight of 459.93 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6,8,9,11,12-octachlorotridecane is sourced from PubChem (CID 169186703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).