4-phenylnonan-2-one

C15H22O — CID 11820690

IUPAC4-phenylnonan-2-one
SMILESCCCCCC(CC(C)=O)c1ccccc1
InChIInChI=1S/C15H22O/c1-3-4-6-11-15(12-13(2)16)14-9-7-5-8-10-14/h5,7-10,15H,3-4,6,11-12H2,1-2H3
InChIKeyKCPHSIHHKMVWDI-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.33
Rot. Bonds7

About 4-phenylnonan-2-one

4-phenylnonan-2-one (PubChem CID 11820690) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 4-phenylnonan-2-one.

Molecular Properties

Compound Name4-phenylnonan-2-one
PubChem CID11820690
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name4-phenylnonan-2-one
SMILESCCCCCC(CC(C)=O)c1ccccc1
InChIInChI=1S/C15H22O/c1-3-4-6-11-15(12-13(2)16)14-9-7-5-8-10-14/h5,7-10,15H,3-4,6,11-12H2,1-2H3
InChIKeyKCPHSIHHKMVWDI-UHFFFAOYSA-N
XLogP4.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-phenylnonan-2-one?
The IUPAC name of 4-phenylnonan-2-one (CID 11820690) is 4-phenylnonan-2-one.
What is the SMILES notation for 4-phenylnonan-2-one?
The canonical SMILES for 4-phenylnonan-2-one is CCCCCC(CC(C)=O)c1ccccc1.
What is the InChIKey of 4-phenylnonan-2-one?
The InChIKey is KCPHSIHHKMVWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-3-4-6-11-15(12-13(2)16)14-9-7-5-8-10-14/h5,7-10,15H,3-4,6,11-12H2,1-2H3.
What are the key properties of 4-phenylnonan-2-one?
4-phenylnonan-2-one has a molecular weight of 218.34 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylnonan-2-one is sourced from PubChem (CID 11820690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).