6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate

C15H19ClO4 — CID 158859923

IUPAC6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate
SMILESO=C(OCCCCCCOc1ccc(Cl)cc1)[C@H]1CO1
InChIInChI=1S/C15H19ClO4/c16-12-5-7-13(8-6-12)18-9-3-1-2-4-10-19-15(17)14-11-20-14/h5-8,14H,1-4,9-11H2/t14-/m1/s1
InChIKeyJANKEHMXOGAMFR-CQSZACIVSA-N
MW298.77 g/mol
LogP3.22
Rot. Bonds9

About 6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate

6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate (PubChem CID 158859923) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate.

Molecular Properties

Compound Name6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate
PubChem CID158859923
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate
SMILESO=C(OCCCCCCOc1ccc(Cl)cc1)[C@H]1CO1
InChIInChI=1S/C15H19ClO4/c16-12-5-7-13(8-6-12)18-9-3-1-2-4-10-19-15(17)14-11-20-14/h5-8,14H,1-4,9-11H2/t14-/m1/s1
InChIKeyJANKEHMXOGAMFR-CQSZACIVSA-N
XLogP3.22
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate?
The IUPAC name of 6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate (CID 158859923) is 6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate.
What is the SMILES notation for 6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate?
The canonical SMILES for 6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate is O=C(OCCCCCCOc1ccc(Cl)cc1)[C@H]1CO1.
What is the InChIKey of 6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate?
The InChIKey is JANKEHMXOGAMFR-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19ClO4/c16-12-5-7-13(8-6-12)18-9-3-1-2-4-10-19-15(17)14-11-20-14/h5-8,14H,1-4,9-11H2/t14-/m1/s1.
What are the key properties of 6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate?
6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate has a molecular weight of 298.77 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate is sourced from PubChem (CID 158859923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).