2-chloro-4-methoxyoctane

C9H19ClO — CID 134995516

IUPAC2-chloro-4-methoxyoctane
SMILESCCCCC(CC(C)Cl)OC
InChIInChI=1S/C9H19ClO/c1-4-5-6-9(11-3)7-8(2)10/h8-9H,4-7H2,1-3H3
InChIKeyPCDSUDYSCSCLSJ-UHFFFAOYSA-N
MW178.70 g/mol
LogP3.21
Rot. Bonds6

About 2-chloro-4-methoxyoctane

2-chloro-4-methoxyoctane (PubChem CID 134995516) has the molecular formula C9H19ClO and a molecular weight of 178.70 g/mol. Its IUPAC name is 2-chloro-4-methoxyoctane.

Molecular Properties

Compound Name2-chloro-4-methoxyoctane
PubChem CID134995516
Molecular FormulaC9H19ClO
Molecular Weight178.70 g/mol
Exact Mass178.11
IUPAC Name2-chloro-4-methoxyoctane
SMILESCCCCC(CC(C)Cl)OC
InChIInChI=1S/C9H19ClO/c1-4-5-6-9(11-3)7-8(2)10/h8-9H,4-7H2,1-3H3
InChIKeyPCDSUDYSCSCLSJ-UHFFFAOYSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.70
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methoxyoctane?
The IUPAC name of 2-chloro-4-methoxyoctane (CID 134995516) is 2-chloro-4-methoxyoctane.
What is the SMILES notation for 2-chloro-4-methoxyoctane?
The canonical SMILES for 2-chloro-4-methoxyoctane is CCCCC(CC(C)Cl)OC.
What is the InChIKey of 2-chloro-4-methoxyoctane?
The InChIKey is PCDSUDYSCSCLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO/c1-4-5-6-9(11-3)7-8(2)10/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-chloro-4-methoxyoctane?
2-chloro-4-methoxyoctane has a molecular weight of 178.70 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxyoctane is sourced from PubChem (CID 134995516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).