2-chlorohexyl formate

C7H13ClO2 — CID 10329640

IUPAC2-chlorohexyl formate
SMILESCCCCC(Cl)COC=O
InChIInChI=1S/C7H13ClO2/c1-2-3-4-7(8)5-10-6-9/h6-7H,2-5H2,1H3
InChIKeyDTHFCHXRAFSLLD-UHFFFAOYSA-N
MW164.63 g/mol
LogP1.96
Rot. Bonds6

About 2-chlorohexyl formate

2-chlorohexyl formate (PubChem CID 10329640) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is 2-chlorohexyl formate.

Molecular Properties

Compound Name2-chlorohexyl formate
PubChem CID10329640
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name2-chlorohexyl formate
SMILESCCCCC(Cl)COC=O
InChIInChI=1S/C7H13ClO2/c1-2-3-4-7(8)5-10-6-9/h6-7H,2-5H2,1H3
InChIKeyDTHFCHXRAFSLLD-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chlorohexyl formate?
The IUPAC name of 2-chlorohexyl formate (CID 10329640) is 2-chlorohexyl formate.
What is the SMILES notation for 2-chlorohexyl formate?
The canonical SMILES for 2-chlorohexyl formate is CCCCC(Cl)COC=O.
What is the InChIKey of 2-chlorohexyl formate?
The InChIKey is DTHFCHXRAFSLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-2-3-4-7(8)5-10-6-9/h6-7H,2-5H2,1H3.
What are the key properties of 2-chlorohexyl formate?
2-chlorohexyl formate has a molecular weight of 164.63 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorohexyl formate is sourced from PubChem (CID 10329640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).