2-methoxy-3,5-dimethyl-6-(10-oxoundecyl)pyran-4-one

C19H30O4 — CID 11023712

IUPAC2-methoxy-3,5-dimethyl-6-(10-oxoundecyl)pyran-4-one
SMILESCOc1oc(CCCCCCCCCC(C)=O)c(C)c(=O)c1C
InChIInChI=1S/C19H30O4/c1-14(20)12-10-8-6-5-7-9-11-13-17-15(2)18(21)16(3)19(22-4)23-17/h5-13H2,1-4H3
InChIKeyJPKAYTBHECLDKV-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.52
Rot. Bonds11

About 2-methoxy-3,5-dimethyl-6-(10-oxoundecyl)pyran-4-one

2-methoxy-3,5-dimethyl-6-(10-oxoundecyl)pyran-4-one (PubChem CID 11023712) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-methoxy-3,5-dimethyl-6-(10-oxoundecyl)pyran-4-one.

Molecular Properties

Compound Name2-methoxy-3,5-dimethyl-6-(10-oxoundecyl)pyran-4-one
PubChem CID11023712
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name2-methoxy-3,5-dimethyl-6-(10-oxoundecyl)pyran-4-one
SMILESCOc1oc(CCCCCCCCCC(C)=O)c(C)c(=O)c1C
InChIInChI=1S/C19H30O4/c1-14(20)12-10-8-6-5-7-9-11-13-17-15(2)18(21)16(3)19(22-4)23-17/h5-13H2,1-4H3
InChIKeyJPKAYTBHECLDKV-UHFFFAOYSA-N
XLogP4.52
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-3,5-dimethyl-6-(10-oxoundecyl)pyran-4-one?
The IUPAC name of 2-methoxy-3,5-dimethyl-6-(10-oxoundecyl)pyran-4-one (CID 11023712) is 2-methoxy-3,5-dimethyl-6-(10-oxoundecyl)pyran-4-one.
What is the SMILES notation for 2-methoxy-3,5-dimethyl-6-(10-oxoundecyl)pyran-4-one?
The canonical SMILES for 2-methoxy-3,5-dimethyl-6-(10-oxoundecyl)pyran-4-one is COc1oc(CCCCCCCCCC(C)=O)c(C)c(=O)c1C.
What is the InChIKey of 2-methoxy-3,5-dimethyl-6-(10-oxoundecyl)pyran-4-one?
The InChIKey is JPKAYTBHECLDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-14(20)12-10-8-6-5-7-9-11-13-17-15(2)18(21)16(3)19(22-4)23-17/h5-13H2,1-4H3.
What are the key properties of 2-methoxy-3,5-dimethyl-6-(10-oxoundecyl)pyran-4-one?
2-methoxy-3,5-dimethyl-6-(10-oxoundecyl)pyran-4-one has a molecular weight of 322.45 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,5-dimethyl-6-(10-oxoundecyl)pyran-4-one is sourced from PubChem (CID 11023712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).