4-chlorobutyl formate

C5H9ClO2 — CID 12612639

IUPAC4-chlorobutyl formate
SMILESO=COCCCCCl
InChIInChI=1S/C5H9ClO2/c6-3-1-2-4-8-5-7/h5H,1-4H2
InChIKeyVSNYLPHROLHHQB-UHFFFAOYSA-N
MW136.58 g/mol
LogP1.18
Rot. Bonds5

About 4-chlorobutyl formate

4-chlorobutyl formate (PubChem CID 12612639) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is 4-chlorobutyl formate.

Molecular Properties

Compound Name4-chlorobutyl formate
PubChem CID12612639
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Name4-chlorobutyl formate
SMILESO=COCCCCCl
InChIInChI=1S/C5H9ClO2/c6-3-1-2-4-8-5-7/h5H,1-4H2
InChIKeyVSNYLPHROLHHQB-UHFFFAOYSA-N
XLogP1.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4-chlorobutyl formate?
The IUPAC name of 4-chlorobutyl formate (CID 12612639) is 4-chlorobutyl formate.
What is the SMILES notation for 4-chlorobutyl formate?
The canonical SMILES for 4-chlorobutyl formate is O=COCCCCCl.
What is the InChIKey of 4-chlorobutyl formate?
The InChIKey is VSNYLPHROLHHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2/c6-3-1-2-4-8-5-7/h5H,1-4H2.
What are the key properties of 4-chlorobutyl formate?
4-chlorobutyl formate has a molecular weight of 136.58 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl formate is sourced from PubChem (CID 12612639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).