3-chloro-2,2,7,7-tetramethyloctane

C12H25Cl — CID 63460555

IUPAC3-chloro-2,2,7,7-tetramethyloctane
SMILESCC(C)(C)CCCC(Cl)C(C)(C)C
InChIInChI=1S/C12H25Cl/c1-11(2,3)9-7-8-10(13)12(4,5)6/h10H,7-9H2,1-6H3
InChIKeyJIRHTTWEXFMMDB-UHFFFAOYSA-N
MW204.78 g/mol
LogP4.86
Rot. Bonds3

About 3-chloro-2,2,7,7-tetramethyloctane

3-chloro-2,2,7,7-tetramethyloctane (PubChem CID 63460555) has the molecular formula C12H25Cl and a molecular weight of 204.78 g/mol. Its IUPAC name is 3-chloro-2,2,7,7-tetramethyloctane.

Molecular Properties

Compound Name3-chloro-2,2,7,7-tetramethyloctane
PubChem CID63460555
Molecular FormulaC12H25Cl
Molecular Weight204.78 g/mol
Exact Mass204.16
IUPAC Name3-chloro-2,2,7,7-tetramethyloctane
SMILESCC(C)(C)CCCC(Cl)C(C)(C)C
InChIInChI=1S/C12H25Cl/c1-11(2,3)9-7-8-10(13)12(4,5)6/h10H,7-9H2,1-6H3
InChIKeyJIRHTTWEXFMMDB-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2,7,7-tetramethyloctane?
The IUPAC name of 3-chloro-2,2,7,7-tetramethyloctane (CID 63460555) is 3-chloro-2,2,7,7-tetramethyloctane.
What is the SMILES notation for 3-chloro-2,2,7,7-tetramethyloctane?
The canonical SMILES for 3-chloro-2,2,7,7-tetramethyloctane is CC(C)(C)CCCC(Cl)C(C)(C)C.
What is the InChIKey of 3-chloro-2,2,7,7-tetramethyloctane?
The InChIKey is JIRHTTWEXFMMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25Cl/c1-11(2,3)9-7-8-10(13)12(4,5)6/h10H,7-9H2,1-6H3.
What are the key properties of 3-chloro-2,2,7,7-tetramethyloctane?
3-chloro-2,2,7,7-tetramethyloctane has a molecular weight of 204.78 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2,7,7-tetramethyloctane is sourced from PubChem (CID 63460555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).