6-cyclohexyl-2-octoxy-2H-pyran-5-one

C19H32O3 — CID 13195915

IUPAC6-cyclohexyl-2-octoxy-2H-pyran-5-one
SMILESCCCCCCCCOC1C=CC(=O)C(C2CCCCC2)O1
InChIInChI=1S/C19H32O3/c1-2-3-4-5-6-10-15-21-18-14-13-17(20)19(22-18)16-11-8-7-9-12-16/h13-14,16,18-19H,2-12,15H2,1H3
InChIKeyUFRDKIXZGJNNOD-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.79
Rot. Bonds9

About 6-cyclohexyl-2-octoxy-2H-pyran-5-one

6-cyclohexyl-2-octoxy-2H-pyran-5-one (PubChem CID 13195915) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 6-cyclohexyl-2-octoxy-2H-pyran-5-one.

Molecular Properties

Compound Name6-cyclohexyl-2-octoxy-2H-pyran-5-one
PubChem CID13195915
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name6-cyclohexyl-2-octoxy-2H-pyran-5-one
SMILESCCCCCCCCOC1C=CC(=O)C(C2CCCCC2)O1
InChIInChI=1S/C19H32O3/c1-2-3-4-5-6-10-15-21-18-14-13-17(20)19(22-18)16-11-8-7-9-12-16/h13-14,16,18-19H,2-12,15H2,1H3
InChIKeyUFRDKIXZGJNNOD-UHFFFAOYSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-2-octoxy-2H-pyran-5-one?
The IUPAC name of 6-cyclohexyl-2-octoxy-2H-pyran-5-one (CID 13195915) is 6-cyclohexyl-2-octoxy-2H-pyran-5-one.
What is the SMILES notation for 6-cyclohexyl-2-octoxy-2H-pyran-5-one?
The canonical SMILES for 6-cyclohexyl-2-octoxy-2H-pyran-5-one is CCCCCCCCOC1C=CC(=O)C(C2CCCCC2)O1.
What is the InChIKey of 6-cyclohexyl-2-octoxy-2H-pyran-5-one?
The InChIKey is UFRDKIXZGJNNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-2-3-4-5-6-10-15-21-18-14-13-17(20)19(22-18)16-11-8-7-9-12-16/h13-14,16,18-19H,2-12,15H2,1H3.
What are the key properties of 6-cyclohexyl-2-octoxy-2H-pyran-5-one?
6-cyclohexyl-2-octoxy-2H-pyran-5-one has a molecular weight of 308.46 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-2-octoxy-2H-pyran-5-one is sourced from PubChem (CID 13195915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).