2-chlorooctane

C8H17Cl — CID 12347

IUPAC2-chlorooctane
SMILESCCCCCCC(C)Cl
InChIInChI=1S/C8H17Cl/c1-3-4-5-6-7-8(2)9/h8H,3-7H2,1-2H3
InChIKeyHKDCIIMOALDWHF-UHFFFAOYSA-N
MW148.68 g/mol
LogP3.58
Rot. Bonds5

About 2-chlorooctane

2-chlorooctane (PubChem CID 12347) has the molecular formula C8H17Cl and a molecular weight of 148.68 g/mol. Its IUPAC name is 2-chlorooctane.

Molecular Properties

Compound Name2-chlorooctane
PubChem CID12347
Molecular FormulaC8H17Cl
Molecular Weight148.68 g/mol
Exact Mass148.10
IUPAC Name2-chlorooctane
SMILESCCCCCCC(C)Cl
InChIInChI=1S/C8H17Cl/c1-3-4-5-6-7-8(2)9/h8H,3-7H2,1-2H3
InChIKeyHKDCIIMOALDWHF-UHFFFAOYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.68
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chlorooctane?
The IUPAC name of 2-chlorooctane (CID 12347) is 2-chlorooctane.
What is the SMILES notation for 2-chlorooctane?
The canonical SMILES for 2-chlorooctane is CCCCCCC(C)Cl.
What is the InChIKey of 2-chlorooctane?
The InChIKey is HKDCIIMOALDWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17Cl/c1-3-4-5-6-7-8(2)9/h8H,3-7H2,1-2H3.
What are the key properties of 2-chlorooctane?
2-chlorooctane has a molecular weight of 148.68 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorooctane is sourced from PubChem (CID 12347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).