5-(chloromethyl)-2-octyl-2,3-dihydropyran-6-one

C14H23ClO2 — CID 25139111

IUPAC5-(chloromethyl)-2-octyl-2,3-dihydropyran-6-one
SMILESCCCCCCCCC1CC=C(CCl)C(=O)O1
InChIInChI=1S/C14H23ClO2/c1-2-3-4-5-6-7-8-13-10-9-12(11-15)14(16)17-13/h9,13H,2-8,10-11H2,1H3
InChIKeyFOJJODMXDFZTCG-UHFFFAOYSA-N
MW258.79 g/mol
LogP4.22
Rot. Bonds8

About 5-(chloromethyl)-2-octyl-2,3-dihydropyran-6-one

5-(chloromethyl)-2-octyl-2,3-dihydropyran-6-one (PubChem CID 25139111) has the molecular formula C14H23ClO2 and a molecular weight of 258.79 g/mol. Its IUPAC name is 5-(chloromethyl)-2-octyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-octyl-2,3-dihydropyran-6-one
PubChem CID25139111
Molecular FormulaC14H23ClO2
Molecular Weight258.79 g/mol
Exact Mass258.14
IUPAC Name5-(chloromethyl)-2-octyl-2,3-dihydropyran-6-one
SMILESCCCCCCCCC1CC=C(CCl)C(=O)O1
InChIInChI=1S/C14H23ClO2/c1-2-3-4-5-6-7-8-13-10-9-12(11-15)14(16)17-13/h9,13H,2-8,10-11H2,1H3
InChIKeyFOJJODMXDFZTCG-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.79
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-octyl-2,3-dihydropyran-6-one?
The IUPAC name of 5-(chloromethyl)-2-octyl-2,3-dihydropyran-6-one (CID 25139111) is 5-(chloromethyl)-2-octyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-(chloromethyl)-2-octyl-2,3-dihydropyran-6-one?
The canonical SMILES for 5-(chloromethyl)-2-octyl-2,3-dihydropyran-6-one is CCCCCCCCC1CC=C(CCl)C(=O)O1.
What is the InChIKey of 5-(chloromethyl)-2-octyl-2,3-dihydropyran-6-one?
The InChIKey is FOJJODMXDFZTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClO2/c1-2-3-4-5-6-7-8-13-10-9-12(11-15)14(16)17-13/h9,13H,2-8,10-11H2,1H3.
What are the key properties of 5-(chloromethyl)-2-octyl-2,3-dihydropyran-6-one?
5-(chloromethyl)-2-octyl-2,3-dihydropyran-6-one has a molecular weight of 258.79 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-octyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 25139111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).