12-(3-methoxy-1,2-oxazol-5-yl)dodecane-2,6-dione

C16H25NO4 — CID 155198904

IUPAC12-(3-methoxy-1,2-oxazol-5-yl)dodecane-2,6-dione
SMILESCOc1cc(CCCCCCC(=O)CCCC(C)=O)on1
InChIInChI=1S/C16H25NO4/c1-13(18)8-7-10-14(19)9-5-3-4-6-11-15-12-16(20-2)17-21-15/h12H,3-11H2,1-2H3
InChIKeyAHSBZSANDSAINH-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.50
Rot. Bonds12

About 12-(3-methoxy-1,2-oxazol-5-yl)dodecane-2,6-dione

12-(3-methoxy-1,2-oxazol-5-yl)dodecane-2,6-dione (PubChem CID 155198904) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 12-(3-methoxy-1,2-oxazol-5-yl)dodecane-2,6-dione.

Molecular Properties

Compound Name12-(3-methoxy-1,2-oxazol-5-yl)dodecane-2,6-dione
PubChem CID155198904
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name12-(3-methoxy-1,2-oxazol-5-yl)dodecane-2,6-dione
SMILESCOc1cc(CCCCCCC(=O)CCCC(C)=O)on1
InChIInChI=1S/C16H25NO4/c1-13(18)8-7-10-14(19)9-5-3-4-6-11-15-12-16(20-2)17-21-15/h12H,3-11H2,1-2H3
InChIKeyAHSBZSANDSAINH-UHFFFAOYSA-N
XLogP3.50
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 12-(3-methoxy-1,2-oxazol-5-yl)dodecane-2,6-dione?
The IUPAC name of 12-(3-methoxy-1,2-oxazol-5-yl)dodecane-2,6-dione (CID 155198904) is 12-(3-methoxy-1,2-oxazol-5-yl)dodecane-2,6-dione.
What is the SMILES notation for 12-(3-methoxy-1,2-oxazol-5-yl)dodecane-2,6-dione?
The canonical SMILES for 12-(3-methoxy-1,2-oxazol-5-yl)dodecane-2,6-dione is COc1cc(CCCCCCC(=O)CCCC(C)=O)on1.
What is the InChIKey of 12-(3-methoxy-1,2-oxazol-5-yl)dodecane-2,6-dione?
The InChIKey is AHSBZSANDSAINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-13(18)8-7-10-14(19)9-5-3-4-6-11-15-12-16(20-2)17-21-15/h12H,3-11H2,1-2H3.
What are the key properties of 12-(3-methoxy-1,2-oxazol-5-yl)dodecane-2,6-dione?
12-(3-methoxy-1,2-oxazol-5-yl)dodecane-2,6-dione has a molecular weight of 295.38 g/mol, XLogP of 3.50, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-methoxy-1,2-oxazol-5-yl)dodecane-2,6-dione is sourced from PubChem (CID 155198904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).