2-dodecoxy-6-methyl-2H-pyran-5-one

C18H32O3 — CID 13195911

IUPAC2-dodecoxy-6-methyl-2H-pyran-5-one
SMILESCCCCCCCCCCCCOC1C=CC(=O)C(C)O1
InChIInChI=1S/C18H32O3/c1-3-4-5-6-7-8-9-10-11-12-15-20-18-14-13-17(19)16(2)21-18/h13-14,16,18H,3-12,15H2,1-2H3
InChIKeyIZEZMIOWIOJMOQ-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.79
Rot. Bonds12

About 2-dodecoxy-6-methyl-2H-pyran-5-one

2-dodecoxy-6-methyl-2H-pyran-5-one (PubChem CID 13195911) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-dodecoxy-6-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name2-dodecoxy-6-methyl-2H-pyran-5-one
PubChem CID13195911
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name2-dodecoxy-6-methyl-2H-pyran-5-one
SMILESCCCCCCCCCCCCOC1C=CC(=O)C(C)O1
InChIInChI=1S/C18H32O3/c1-3-4-5-6-7-8-9-10-11-12-15-20-18-14-13-17(19)16(2)21-18/h13-14,16,18H,3-12,15H2,1-2H3
InChIKeyIZEZMIOWIOJMOQ-UHFFFAOYSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
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 2-dodecoxy-6-methyl-2H-pyran-5-one?
The IUPAC name of 2-dodecoxy-6-methyl-2H-pyran-5-one (CID 13195911) is 2-dodecoxy-6-methyl-2H-pyran-5-one.
What is the SMILES notation for 2-dodecoxy-6-methyl-2H-pyran-5-one?
The canonical SMILES for 2-dodecoxy-6-methyl-2H-pyran-5-one is CCCCCCCCCCCCOC1C=CC(=O)C(C)O1.
What is the InChIKey of 2-dodecoxy-6-methyl-2H-pyran-5-one?
The InChIKey is IZEZMIOWIOJMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-3-4-5-6-7-8-9-10-11-12-15-20-18-14-13-17(19)16(2)21-18/h13-14,16,18H,3-12,15H2,1-2H3.
What are the key properties of 2-dodecoxy-6-methyl-2H-pyran-5-one?
2-dodecoxy-6-methyl-2H-pyran-5-one has a molecular weight of 296.45 g/mol, XLogP of 4.79, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-6-methyl-2H-pyran-5-one is sourced from PubChem (CID 13195911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).