4,4-dihydroxy-1-phenylpentan-1-one

C11H14O3 — CID 163432539

IUPAC4,4-dihydroxy-1-phenylpentan-1-one
SMILESCC(O)(O)CCC(=O)c1ccccc1
InChIInChI=1S/C11H14O3/c1-11(13,14)8-7-10(12)9-5-3-2-4-6-9/h2-6,13-14H,7-8H2,1H3
InChIKeyPHGZLOPUTHJUKU-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.35
Rot. Bonds4

About 4,4-dihydroxy-1-phenylpentan-1-one

4,4-dihydroxy-1-phenylpentan-1-one (PubChem CID 163432539) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4,4-dihydroxy-1-phenylpentan-1-one.

Molecular Properties

Compound Name4,4-dihydroxy-1-phenylpentan-1-one
PubChem CID163432539
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4,4-dihydroxy-1-phenylpentan-1-one
SMILESCC(O)(O)CCC(=O)c1ccccc1
InChIInChI=1S/C11H14O3/c1-11(13,14)8-7-10(12)9-5-3-2-4-6-9/h2-6,13-14H,7-8H2,1H3
InChIKeyPHGZLOPUTHJUKU-UHFFFAOYSA-N
XLogP1.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1,4-diphenylpentan-1-one
CID 10634707
1-phenylbutan-1-one
CID 10315
1-phenylbutan-1-one;hydrobromide
CID 139638507
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
1,15-diphenylpentadecane-1,15-dione
CID 159981687
methanethiol;1-phenylbutan-1-one
CID 143799522
molecular hydrogen;1-phenylbutan-1-one
CID 142208814
1-phenylheptane-1,6-dione
CID 11333176
ethane;1-phenylpentan-1-one
CID 143728184
3-methoxy-1-phenylpropan-1-one
CID 10942788

Frequently Asked Questions

What is the IUPAC name of 4,4-dihydroxy-1-phenylpentan-1-one?
The IUPAC name of 4,4-dihydroxy-1-phenylpentan-1-one (CID 163432539) is 4,4-dihydroxy-1-phenylpentan-1-one.
What is the SMILES notation for 4,4-dihydroxy-1-phenylpentan-1-one?
The canonical SMILES for 4,4-dihydroxy-1-phenylpentan-1-one is CC(O)(O)CCC(=O)c1ccccc1.
What is the InChIKey of 4,4-dihydroxy-1-phenylpentan-1-one?
The InChIKey is PHGZLOPUTHJUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-11(13,14)8-7-10(12)9-5-3-2-4-6-9/h2-6,13-14H,7-8H2,1H3.
What are the key properties of 4,4-dihydroxy-1-phenylpentan-1-one?
4,4-dihydroxy-1-phenylpentan-1-one has a molecular weight of 194.23 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihydroxy-1-phenylpentan-1-one is sourced from PubChem (CID 163432539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).