2-chloro-4,4-dimethyloctane

C10H21Cl — CID 64718117

IUPAC2-chloro-4,4-dimethyloctane
SMILESCCCCC(C)(C)CC(C)Cl
InChIInChI=1S/C10H21Cl/c1-5-6-7-10(3,4)8-9(2)11/h9H,5-8H2,1-4H3
InChIKeyABDDHVXLGLZGNI-UHFFFAOYSA-N
MW176.73 g/mol
LogP4.22
Rot. Bonds5

About 2-chloro-4,4-dimethyloctane

2-chloro-4,4-dimethyloctane (PubChem CID 64718117) has the molecular formula C10H21Cl and a molecular weight of 176.73 g/mol. Its IUPAC name is 2-chloro-4,4-dimethyloctane.

Molecular Properties

Compound Name2-chloro-4,4-dimethyloctane
PubChem CID64718117
Molecular FormulaC10H21Cl
Molecular Weight176.73 g/mol
Exact Mass176.13
IUPAC Name2-chloro-4,4-dimethyloctane
SMILESCCCCC(C)(C)CC(C)Cl
InChIInChI=1S/C10H21Cl/c1-5-6-7-10(3,4)8-9(2)11/h9H,5-8H2,1-4H3
InChIKeyABDDHVXLGLZGNI-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.73
LogP ≤ 54.22
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 2-chloro-4,4-dimethyloctane?
The IUPAC name of 2-chloro-4,4-dimethyloctane (CID 64718117) is 2-chloro-4,4-dimethyloctane.
What is the SMILES notation for 2-chloro-4,4-dimethyloctane?
The canonical SMILES for 2-chloro-4,4-dimethyloctane is CCCCC(C)(C)CC(C)Cl.
What is the InChIKey of 2-chloro-4,4-dimethyloctane?
The InChIKey is ABDDHVXLGLZGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21Cl/c1-5-6-7-10(3,4)8-9(2)11/h9H,5-8H2,1-4H3.
What are the key properties of 2-chloro-4,4-dimethyloctane?
2-chloro-4,4-dimethyloctane has a molecular weight of 176.73 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4-dimethyloctane is sourced from PubChem (CID 64718117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).