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

C20H36O3 — CID 13195913

IUPAC2-dodecoxy-6-propan-2-yl-2H-pyran-5-one
SMILESCCCCCCCCCCCCOC1C=CC(=O)C(C(C)C)O1
InChIInChI=1S/C20H36O3/c1-4-5-6-7-8-9-10-11-12-13-16-22-19-15-14-18(21)20(23-19)17(2)3/h14-15,17,19-20H,4-13,16H2,1-3H3
InChIKeyZAQNJXKXKVCCBT-UHFFFAOYSA-N
MW324.50 g/mol
LogP5.43
Rot. Bonds13

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

2-dodecoxy-6-propan-2-yl-2H-pyran-5-one (PubChem CID 13195913) has the molecular formula C20H36O3 and a molecular weight of 324.50 g/mol. Its IUPAC name is 2-dodecoxy-6-propan-2-yl-2H-pyran-5-one.

Molecular Properties

Compound Name2-dodecoxy-6-propan-2-yl-2H-pyran-5-one
PubChem CID13195913
Molecular FormulaC20H36O3
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Name2-dodecoxy-6-propan-2-yl-2H-pyran-5-one
SMILESCCCCCCCCCCCCOC1C=CC(=O)C(C(C)C)O1
InChIInChI=1S/C20H36O3/c1-4-5-6-7-8-9-10-11-12-13-16-22-19-15-14-18(21)20(23-19)17(2)3/h14-15,17,19-20H,4-13,16H2,1-3H3
InChIKeyZAQNJXKXKVCCBT-UHFFFAOYSA-N
XLogP5.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 55.43
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-dodecoxy-6-propan-2-yl-2H-pyran-5-one?
The IUPAC name of 2-dodecoxy-6-propan-2-yl-2H-pyran-5-one (CID 13195913) is 2-dodecoxy-6-propan-2-yl-2H-pyran-5-one.
What is the SMILES notation for 2-dodecoxy-6-propan-2-yl-2H-pyran-5-one?
The canonical SMILES for 2-dodecoxy-6-propan-2-yl-2H-pyran-5-one is CCCCCCCCCCCCOC1C=CC(=O)C(C(C)C)O1.
What is the InChIKey of 2-dodecoxy-6-propan-2-yl-2H-pyran-5-one?
The InChIKey is ZAQNJXKXKVCCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-4-5-6-7-8-9-10-11-12-13-16-22-19-15-14-18(21)20(23-19)17(2)3/h14-15,17,19-20H,4-13,16H2,1-3H3.
What are the key properties of 2-dodecoxy-6-propan-2-yl-2H-pyran-5-one?
2-dodecoxy-6-propan-2-yl-2H-pyran-5-one has a molecular weight of 324.50 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-6-propan-2-yl-2H-pyran-5-one is sourced from PubChem (CID 13195913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).