1-butoxy-5-chloropentane

C9H19ClO — CID 18001954

IUPAC1-butoxy-5-chloropentane
SMILESCCCCOCCCCCCl
InChIInChI=1S/C9H19ClO/c1-2-3-8-11-9-6-4-5-7-10/h2-9H2,1H3
InChIKeySGHIMQQOVLREDP-UHFFFAOYSA-N
MW178.70 g/mol
LogP3.21
Rot. Bonds8

About 1-butoxy-5-chloropentane

1-butoxy-5-chloropentane (PubChem CID 18001954) has the molecular formula C9H19ClO and a molecular weight of 178.70 g/mol. Its IUPAC name is 1-butoxy-5-chloropentane.

Molecular Properties

Compound Name1-butoxy-5-chloropentane
PubChem CID18001954
Molecular FormulaC9H19ClO
Molecular Weight178.70 g/mol
Exact Mass178.11
IUPAC Name1-butoxy-5-chloropentane
SMILESCCCCOCCCCCCl
InChIInChI=1S/C9H19ClO/c1-2-3-8-11-9-6-4-5-7-10/h2-9H2,1H3
InChIKeySGHIMQQOVLREDP-UHFFFAOYSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-butoxy-5-chloropentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-5-chloropentane?
The IUPAC name of 1-butoxy-5-chloropentane (CID 18001954) is 1-butoxy-5-chloropentane.
What is the SMILES notation for 1-butoxy-5-chloropentane?
The canonical SMILES for 1-butoxy-5-chloropentane is CCCCOCCCCCCl.
What is the InChIKey of 1-butoxy-5-chloropentane?
The InChIKey is SGHIMQQOVLREDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO/c1-2-3-8-11-9-6-4-5-7-10/h2-9H2,1H3.
What are the key properties of 1-butoxy-5-chloropentane?
1-butoxy-5-chloropentane has a molecular weight of 178.70 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-5-chloropentane is sourced from PubChem (CID 18001954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).