(1-chloro-3-methoxybutyl) formate

C6H11ClO3 — CID 57290349

IUPAC(1-chloro-3-methoxybutyl) formate
SMILESCOC(C)CC(Cl)OC=O
InChIInChI=1S/C6H11ClO3/c1-5(9-2)3-6(7)10-4-8/h4-6H,3H2,1-2H3
InChIKeyFGWYOMIMZIXQJR-UHFFFAOYSA-N
MW166.60 g/mol
LogP1.15
Rot. Bonds5

About (1-chloro-3-methoxybutyl) formate

(1-chloro-3-methoxybutyl) formate (PubChem CID 57290349) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is (1-chloro-3-methoxybutyl) formate.

Molecular Properties

Compound Name(1-chloro-3-methoxybutyl) formate
PubChem CID57290349
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Name(1-chloro-3-methoxybutyl) formate
SMILESCOC(C)CC(Cl)OC=O
InChIInChI=1S/C6H11ClO3/c1-5(9-2)3-6(7)10-4-8/h4-6H,3H2,1-2H3
InChIKeyFGWYOMIMZIXQJR-UHFFFAOYSA-N
XLogP1.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-chloro-3-methoxybutyl) formate 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-chloro-3-methoxybutyl) formate?
The IUPAC name of (1-chloro-3-methoxybutyl) formate (CID 57290349) is (1-chloro-3-methoxybutyl) formate.
What is the SMILES notation for (1-chloro-3-methoxybutyl) formate?
The canonical SMILES for (1-chloro-3-methoxybutyl) formate is COC(C)CC(Cl)OC=O.
What is the InChIKey of (1-chloro-3-methoxybutyl) formate?
The InChIKey is FGWYOMIMZIXQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-5(9-2)3-6(7)10-4-8/h4-6H,3H2,1-2H3.
What are the key properties of (1-chloro-3-methoxybutyl) formate?
(1-chloro-3-methoxybutyl) formate has a molecular weight of 166.60 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3-methoxybutyl) formate is sourced from PubChem (CID 57290349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).