1-chlorooctane

C8H17Cl — CID 8142

IUPAC1-chlorooctane
SMILESCCCCCCCCCl
InChIInChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
InChIKeyCNDHHGUSRIZDSL-UHFFFAOYSA-N
MW148.68 g/mol
LogP3.59
Rot. Bonds6

About 1-chlorooctane

1-chlorooctane (PubChem CID 8142) has the molecular formula C8H17Cl and a molecular weight of 148.68 g/mol. Its IUPAC name is 1-chlorooctane.

Molecular Properties

Compound Name1-chlorooctane
PubChem CID8142
Molecular FormulaC8H17Cl
Molecular Weight148.68 g/mol
Exact Mass148.10
IUPAC Name1-chlorooctane
SMILESCCCCCCCCCl
InChIInChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
InChIKeyCNDHHGUSRIZDSL-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.68
LogP ≤ 53.59
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 1-chlorooctane?
The IUPAC name of 1-chlorooctane (CID 8142) is 1-chlorooctane.
What is the SMILES notation for 1-chlorooctane?
The canonical SMILES for 1-chlorooctane is CCCCCCCCCl.
What is the InChIKey of 1-chlorooctane?
The InChIKey is CNDHHGUSRIZDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3.
What are the key properties of 1-chlorooctane?
1-chlorooctane has a molecular weight of 148.68 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorooctane is sourced from PubChem (CID 8142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).