1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one

C29H36O3 — CID 70616091

IUPAC1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one
SMILESCCCCOCCCC.O=C(c1ccccc1)C(O)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H18O2.C8H18O/c22-20(18-12-6-2-7-13-18)21(23,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17;1-3-5-7-9-8-6-4-2/h1-15,23H,16H2;3-8H2,1-2H3
InChIKeyAFXJIUKYNQDBPZ-UHFFFAOYSA-N
MW432.60 g/mol
LogP6.60
Rot. Bonds11

About 1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one

1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one (PubChem CID 70616091) has the molecular formula C29H36O3 and a molecular weight of 432.60 g/mol. Its IUPAC name is 1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one.

Molecular Properties

Compound Name1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one
PubChem CID70616091
Molecular FormulaC29H36O3
Molecular Weight432.60 g/mol
Exact Mass432.27
IUPAC Name1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one
SMILESCCCCOCCCC.O=C(c1ccccc1)C(O)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H18O2.C8H18O/c22-20(18-12-6-2-7-13-18)21(23,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17;1-3-5-7-9-8-6-4-2/h1-15,23H,16H2;3-8H2,1-2H3
InChIKeyAFXJIUKYNQDBPZ-UHFFFAOYSA-N
XLogP6.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 115002097
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Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one?
The IUPAC name of 1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one (CID 70616091) is 1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one.
What is the SMILES notation for 1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one?
The canonical SMILES for 1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one is CCCCOCCCC.O=C(c1ccccc1)C(O)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one?
The InChIKey is AFXJIUKYNQDBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2.C8H18O/c22-20(18-12-6-2-7-13-18)21(23,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17;1-3-5-7-9-8-6-4-2/h1-15,23H,16H2;3-8H2,1-2H3.
What are the key properties of 1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one?
1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one has a molecular weight of 432.60 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;2-hydroxy-1,2,3-triphenylpropan-1-one is sourced from PubChem (CID 70616091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).