6-cyclopropyl-2-hexadecoxy-2H-pyran-5-one

C24H42O3 — CID 13195914

IUPAC6-cyclopropyl-2-hexadecoxy-2H-pyran-5-one
SMILESCCCCCCCCCCCCCCCCOC1C=CC(=O)C(C2CC2)O1
InChIInChI=1S/C24H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-23-19-18-22(25)24(27-23)21-16-17-21/h18-19,21,23-24H,2-17,20H2,1H3
InChIKeyOMMLXKIXYIQIJO-UHFFFAOYSA-N
MW378.60 g/mol
LogP6.74
Rot. Bonds17

About 6-cyclopropyl-2-hexadecoxy-2H-pyran-5-one

6-cyclopropyl-2-hexadecoxy-2H-pyran-5-one (PubChem CID 13195914) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is 6-cyclopropyl-2-hexadecoxy-2H-pyran-5-one.

Molecular Properties

Compound Name6-cyclopropyl-2-hexadecoxy-2H-pyran-5-one
PubChem CID13195914
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Name6-cyclopropyl-2-hexadecoxy-2H-pyran-5-one
SMILESCCCCCCCCCCCCCCCCOC1C=CC(=O)C(C2CC2)O1
InChIInChI=1S/C24H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-23-19-18-22(25)24(27-23)21-16-17-21/h18-19,21,23-24H,2-17,20H2,1H3
InChIKeyOMMLXKIXYIQIJO-UHFFFAOYSA-N
XLogP6.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-cyclopropyl-2-hexadecoxy-2H-pyran-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-hexadecoxy-2H-pyran-5-one?
The IUPAC name of 6-cyclopropyl-2-hexadecoxy-2H-pyran-5-one (CID 13195914) is 6-cyclopropyl-2-hexadecoxy-2H-pyran-5-one.
What is the SMILES notation for 6-cyclopropyl-2-hexadecoxy-2H-pyran-5-one?
The canonical SMILES for 6-cyclopropyl-2-hexadecoxy-2H-pyran-5-one is CCCCCCCCCCCCCCCCOC1C=CC(=O)C(C2CC2)O1.
What is the InChIKey of 6-cyclopropyl-2-hexadecoxy-2H-pyran-5-one?
The InChIKey is OMMLXKIXYIQIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-23-19-18-22(25)24(27-23)21-16-17-21/h18-19,21,23-24H,2-17,20H2,1H3.
What are the key properties of 6-cyclopropyl-2-hexadecoxy-2H-pyran-5-one?
6-cyclopropyl-2-hexadecoxy-2H-pyran-5-one has a molecular weight of 378.60 g/mol, XLogP of 6.74, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-hexadecoxy-2H-pyran-5-one is sourced from PubChem (CID 13195914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).