anisole;hexadecan-2-one

C23H40O2 — CID 167511071

IUPACanisole;hexadecan-2-one
SMILESCCCCCCCCCCCCCCC(C)=O.COc1ccccc1
InChIInChI=1S/C16H32O.C7H8O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17;1-8-7-5-3-2-4-6-7/h3-15H2,1-2H3;2-6H,1H3
InChIKeyYCXREWGIPQKLKK-UHFFFAOYSA-N
MW348.57 g/mol
LogP7.36
Rot. Bonds14

About anisole;hexadecan-2-one

anisole;hexadecan-2-one (PubChem CID 167511071) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is anisole;hexadecan-2-one.

Molecular Properties

Compound Nameanisole;hexadecan-2-one
PubChem CID167511071
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Nameanisole;hexadecan-2-one
SMILESCCCCCCCCCCCCCCC(C)=O.COc1ccccc1
InChIInChI=1S/C16H32O.C7H8O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17;1-8-7-5-3-2-4-6-7/h3-15H2,1-2H3;2-6H,1H3
InChIKeyYCXREWGIPQKLKK-UHFFFAOYSA-N
XLogP7.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 anisole;hexadecan-2-one?
The IUPAC name of anisole;hexadecan-2-one (CID 167511071) is anisole;hexadecan-2-one.
What is the SMILES notation for anisole;hexadecan-2-one?
The canonical SMILES for anisole;hexadecan-2-one is CCCCCCCCCCCCCCC(C)=O.COc1ccccc1.
What is the InChIKey of anisole;hexadecan-2-one?
The InChIKey is YCXREWGIPQKLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O.C7H8O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17;1-8-7-5-3-2-4-6-7/h3-15H2,1-2H3;2-6H,1H3.
What are the key properties of anisole;hexadecan-2-one?
anisole;hexadecan-2-one has a molecular weight of 348.57 g/mol, XLogP of 7.36, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;hexadecan-2-one is sourced from PubChem (CID 167511071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).