2-hexadecoxy-6-propan-2-yl-2H-pyran-5-one

C24H44O3 — CID 13392722

IUPAC2-hexadecoxy-6-propan-2-yl-2H-pyran-5-one
SMILESCCCCCCCCCCCCCCCCOC1C=CC(=O)C(C(C)C)O1
InChIInChI=1S/C24H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23-19-18-22(25)24(27-23)21(2)3/h18-19,21,23-24H,4-17,20H2,1-3H3
InChIKeySGAJPYKFIZGNOC-UHFFFAOYSA-N
MW380.61 g/mol
LogP6.99
Rot. Bonds17

About 2-hexadecoxy-6-propan-2-yl-2H-pyran-5-one

2-hexadecoxy-6-propan-2-yl-2H-pyran-5-one (PubChem CID 13392722) has the molecular formula C24H44O3 and a molecular weight of 380.61 g/mol. Its IUPAC name is 2-hexadecoxy-6-propan-2-yl-2H-pyran-5-one.

Molecular Properties

Compound Name2-hexadecoxy-6-propan-2-yl-2H-pyran-5-one
PubChem CID13392722
Molecular FormulaC24H44O3
Molecular Weight380.61 g/mol
Exact Mass380.33
IUPAC Name2-hexadecoxy-6-propan-2-yl-2H-pyran-5-one
SMILESCCCCCCCCCCCCCCCCOC1C=CC(=O)C(C(C)C)O1
InChIInChI=1S/C24H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23-19-18-22(25)24(27-23)21(2)3/h18-19,21,23-24H,4-17,20H2,1-3H3
InChIKeySGAJPYKFIZGNOC-UHFFFAOYSA-N
XLogP6.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.61
LogP ≤ 56.99
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 2-hexadecoxy-6-propan-2-yl-2H-pyran-5-one?
The IUPAC name of 2-hexadecoxy-6-propan-2-yl-2H-pyran-5-one (CID 13392722) is 2-hexadecoxy-6-propan-2-yl-2H-pyran-5-one.
What is the SMILES notation for 2-hexadecoxy-6-propan-2-yl-2H-pyran-5-one?
The canonical SMILES for 2-hexadecoxy-6-propan-2-yl-2H-pyran-5-one is CCCCCCCCCCCCCCCCOC1C=CC(=O)C(C(C)C)O1.
What is the InChIKey of 2-hexadecoxy-6-propan-2-yl-2H-pyran-5-one?
The InChIKey is SGAJPYKFIZGNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23-19-18-22(25)24(27-23)21(2)3/h18-19,21,23-24H,4-17,20H2,1-3H3.
What are the key properties of 2-hexadecoxy-6-propan-2-yl-2H-pyran-5-one?
2-hexadecoxy-6-propan-2-yl-2H-pyran-5-one has a molecular weight of 380.61 g/mol, XLogP of 6.99, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecoxy-6-propan-2-yl-2H-pyran-5-one is sourced from PubChem (CID 13392722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).