1,1-dichloro-3,5,5-trimethylhexane

C9H18Cl2 — CID 91082189

IUPAC1,1-dichloro-3,5,5-trimethylhexane
SMILESCC(CC(Cl)Cl)CC(C)(C)C
InChIInChI=1S/C9H18Cl2/c1-7(5-8(10)11)6-9(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyFGRNQIDZCIGUGB-UHFFFAOYSA-N
MW197.15 g/mol
LogP4.25
Rot. Bonds3

About 1,1-dichloro-3,5,5-trimethylhexane

1,1-dichloro-3,5,5-trimethylhexane (PubChem CID 91082189) has the molecular formula C9H18Cl2 and a molecular weight of 197.15 g/mol. Its IUPAC name is 1,1-dichloro-3,5,5-trimethylhexane.

Molecular Properties

Compound Name1,1-dichloro-3,5,5-trimethylhexane
PubChem CID91082189
Molecular FormulaC9H18Cl2
Molecular Weight197.15 g/mol
Exact Mass196.08
IUPAC Name1,1-dichloro-3,5,5-trimethylhexane
SMILESCC(CC(Cl)Cl)CC(C)(C)C
InChIInChI=1S/C9H18Cl2/c1-7(5-8(10)11)6-9(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyFGRNQIDZCIGUGB-UHFFFAOYSA-N
XLogP4.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-3,5,5-trimethylhexane?
The IUPAC name of 1,1-dichloro-3,5,5-trimethylhexane (CID 91082189) is 1,1-dichloro-3,5,5-trimethylhexane.
What is the SMILES notation for 1,1-dichloro-3,5,5-trimethylhexane?
The canonical SMILES for 1,1-dichloro-3,5,5-trimethylhexane is CC(CC(Cl)Cl)CC(C)(C)C.
What is the InChIKey of 1,1-dichloro-3,5,5-trimethylhexane?
The InChIKey is FGRNQIDZCIGUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl2/c1-7(5-8(10)11)6-9(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 1,1-dichloro-3,5,5-trimethylhexane?
1,1-dichloro-3,5,5-trimethylhexane has a molecular weight of 197.15 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-3,5,5-trimethylhexane is sourced from PubChem (CID 91082189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).