2,3-dideuterio-1-phenylnonan-1-one

C15H22O — CID 102082547

IUPAC2,3-dideuterio-1-phenylnonan-1-one
SMILES[2H]C(CCCCCC)C([2H])C(=O)c1ccccc1
InChIInChI=1S/C15H22O/c1-2-3-4-5-6-10-13-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3/i10D,13D
InChIKeyPFUPABFCHVRLLY-JVWQUBBQSA-N
MW220.35 g/mol
LogP4.62
Rot. Bonds8

About 2,3-dideuterio-1-phenylnonan-1-one

2,3-dideuterio-1-phenylnonan-1-one (PubChem CID 102082547) has the molecular formula C15H22O and a molecular weight of 220.35 g/mol. Its IUPAC name is 2,3-dideuterio-1-phenylnonan-1-one.

Molecular Properties

Compound Name2,3-dideuterio-1-phenylnonan-1-one
PubChem CID102082547
Molecular FormulaC15H22O
Molecular Weight220.35 g/mol
Exact Mass220.18
IUPAC Name2,3-dideuterio-1-phenylnonan-1-one
SMILES[2H]C(CCCCCC)C([2H])C(=O)c1ccccc1
InChIInChI=1S/C15H22O/c1-2-3-4-5-6-10-13-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3/i10D,13D
InChIKeyPFUPABFCHVRLLY-JVWQUBBQSA-N
XLogP4.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.35
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,3-dideuterio-1-phenylnonan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenylheptadecan-1-one
CID 577626
ethane;1-phenylpentan-1-one
CID 143728184
benzoic acid;tetradecylphosphane
CID 175118977
hexane;1-phenylethanone
CID 160797049
3-amino-1-phenyloctadecan-1-one
CID 54040118
dihexyl(phenacyl)sulfanium
CID 23522392
2-(hexylamino)-1-phenylethanone
CID 82101185
3-hydroxy-1-phenyloctan-1-one
CID 11127809
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
1-phenylnonane-1,4-dione
CID 570990

Frequently Asked Questions

What is the IUPAC name of 2,3-dideuterio-1-phenylnonan-1-one?
The IUPAC name of 2,3-dideuterio-1-phenylnonan-1-one (CID 102082547) is 2,3-dideuterio-1-phenylnonan-1-one.
What is the SMILES notation for 2,3-dideuterio-1-phenylnonan-1-one?
The canonical SMILES for 2,3-dideuterio-1-phenylnonan-1-one is [2H]C(CCCCCC)C([2H])C(=O)c1ccccc1.
What is the InChIKey of 2,3-dideuterio-1-phenylnonan-1-one?
The InChIKey is PFUPABFCHVRLLY-JVWQUBBQSA-N. The full InChI is InChI=1S/C15H22O/c1-2-3-4-5-6-10-13-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3/i10D,13D.
What are the key properties of 2,3-dideuterio-1-phenylnonan-1-one?
2,3-dideuterio-1-phenylnonan-1-one has a molecular weight of 220.35 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dideuterio-1-phenylnonan-1-one is sourced from PubChem (CID 102082547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).