3-chloro-2,2,6-trimethylnonane

C12H25Cl — CID 63460923

IUPAC3-chloro-2,2,6-trimethylnonane
SMILESCCCC(C)CCC(Cl)C(C)(C)C
InChIInChI=1S/C12H25Cl/c1-6-7-10(2)8-9-11(13)12(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyQJFJYUBDROABKT-UHFFFAOYSA-N
MW204.78 g/mol
LogP4.86
Rot. Bonds5

About 3-chloro-2,2,6-trimethylnonane

3-chloro-2,2,6-trimethylnonane (PubChem CID 63460923) has the molecular formula C12H25Cl and a molecular weight of 204.78 g/mol. Its IUPAC name is 3-chloro-2,2,6-trimethylnonane.

Molecular Properties

Compound Name3-chloro-2,2,6-trimethylnonane
PubChem CID63460923
Molecular FormulaC12H25Cl
Molecular Weight204.78 g/mol
Exact Mass204.16
IUPAC Name3-chloro-2,2,6-trimethylnonane
SMILESCCCC(C)CCC(Cl)C(C)(C)C
InChIInChI=1S/C12H25Cl/c1-6-7-10(2)8-9-11(13)12(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyQJFJYUBDROABKT-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.78
LogP ≤ 54.86
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

4-methylheptane
CID 91413347
4-methylheptane
CID 11512
4-methylheptane;propane
CID 142171269
4,10-dimethyltridecan-7-ol
CID 10633137
3-chloro-2,2-dimethylhexadecane
CID 63461295
(3R,6R)-3,6-dimethylnonane
CID 170848352
1,1,1-trichloro-3-methylhexane
CID 23264412
4,7,7,10-tetramethyltridecane
CID 123261465
acetylene;4-methylheptane
CID 143164229
4,4-dimethylheptane;methane;4-methylheptane
CID 159758574
3-chloro-2,2-dimethylpentane
CID 13351497
4-methylheptane;pentane
CID 142501546

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2,6-trimethylnonane?
The IUPAC name of 3-chloro-2,2,6-trimethylnonane (CID 63460923) is 3-chloro-2,2,6-trimethylnonane.
What is the SMILES notation for 3-chloro-2,2,6-trimethylnonane?
The canonical SMILES for 3-chloro-2,2,6-trimethylnonane is CCCC(C)CCC(Cl)C(C)(C)C.
What is the InChIKey of 3-chloro-2,2,6-trimethylnonane?
The InChIKey is QJFJYUBDROABKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25Cl/c1-6-7-10(2)8-9-11(13)12(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of 3-chloro-2,2,6-trimethylnonane?
3-chloro-2,2,6-trimethylnonane has a molecular weight of 204.78 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2,6-trimethylnonane is sourced from PubChem (CID 63460923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).