1,2-dichloro-5,5-dimethylhexane

C8H16Cl2 — CID 129235296

IUPAC1,2-dichloro-5,5-dimethylhexane
SMILESCC(C)(C)CCC(Cl)CCl
InChIInChI=1S/C8H16Cl2/c1-8(2,3)5-4-7(10)6-9/h7H,4-6H2,1-3H3
InChIKeyBNEIHAPIQDIDHD-UHFFFAOYSA-N
MW183.12 g/mol
LogP3.66
Rot. Bonds3

About 1,2-dichloro-5,5-dimethylhexane

1,2-dichloro-5,5-dimethylhexane (PubChem CID 129235296) has the molecular formula C8H16Cl2 and a molecular weight of 183.12 g/mol. Its IUPAC name is 1,2-dichloro-5,5-dimethylhexane.

Molecular Properties

Compound Name1,2-dichloro-5,5-dimethylhexane
PubChem CID129235296
Molecular FormulaC8H16Cl2
Molecular Weight183.12 g/mol
Exact Mass182.06
IUPAC Name1,2-dichloro-5,5-dimethylhexane
SMILESCC(C)(C)CCC(Cl)CCl
InChIInChI=1S/C8H16Cl2/c1-8(2,3)5-4-7(10)6-9/h7H,4-6H2,1-3H3
InChIKeyBNEIHAPIQDIDHD-UHFFFAOYSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.12
LogP ≤ 53.66
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

5-chloro-2,2-dimethylheptane
CID 64506638
(2S)-1,2,4,4-tetrachloropentane
CID 642179
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CID 98103574
1,2,5-trichlorooctane
CID 20749063
5,6-dichlorohexan-2-ol
CID 18921122
2,2,8,8-tetramethylnonan-5-ol
CID 19931306
4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole
CID 114211848
1,2,3-trichloropropane;hydrate
CID 172556253
7-chloro-2,2-dimethyloctane
CID 64515628
(2S)-1,2-dichlorododecane
CID 98052710
3-chloro-2,2,7,7-tetramethyloctane
CID 63460555
1-(1-chloro-5,5-dimethylhexan-2-yl)-4-methylbenzene
CID 79435760

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-5,5-dimethylhexane?
The IUPAC name of 1,2-dichloro-5,5-dimethylhexane (CID 129235296) is 1,2-dichloro-5,5-dimethylhexane.
What is the SMILES notation for 1,2-dichloro-5,5-dimethylhexane?
The canonical SMILES for 1,2-dichloro-5,5-dimethylhexane is CC(C)(C)CCC(Cl)CCl.
What is the InChIKey of 1,2-dichloro-5,5-dimethylhexane?
The InChIKey is BNEIHAPIQDIDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2/c1-8(2,3)5-4-7(10)6-9/h7H,4-6H2,1-3H3.
What are the key properties of 1,2-dichloro-5,5-dimethylhexane?
1,2-dichloro-5,5-dimethylhexane has a molecular weight of 183.12 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-5,5-dimethylhexane is sourced from PubChem (CID 129235296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).