2,5-dihydroxy-2-methyl-1-phenylpentan-1-one

C12H16O3 — CID 175459425

IUPAC2,5-dihydroxy-2-methyl-1-phenylpentan-1-one
SMILESCC(O)(CCCO)C(=O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-12(15,8-5-9-13)11(14)10-6-3-2-4-7-10/h2-4,6-7,13,15H,5,8-9H2,1H3
InChIKeyAAGUKKLDEHPWAY-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.39
Rot. Bonds5

About 2,5-dihydroxy-2-methyl-1-phenylpentan-1-one

2,5-dihydroxy-2-methyl-1-phenylpentan-1-one (PubChem CID 175459425) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2,5-dihydroxy-2-methyl-1-phenylpentan-1-one.

Molecular Properties

Compound Name2,5-dihydroxy-2-methyl-1-phenylpentan-1-one
PubChem CID175459425
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2,5-dihydroxy-2-methyl-1-phenylpentan-1-one
SMILESCC(O)(CCCO)C(=O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-12(15,8-5-9-13)11(14)10-6-3-2-4-7-10/h2-4,6-7,13,15H,5,8-9H2,1H3
InChIKeyAAGUKKLDEHPWAY-UHFFFAOYSA-N
XLogP1.39
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzoic acid;6-methylheptane-1,6-diol
CID 175023836
benzoic acid;4-butyloctane-1,4-diol
CID 174461448
3-(dimethylamino)-2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 20547331
N,N-diethyl-4-hydroxy-4-methyl-5-oxo-5-phenylpentanamide
CID 20547339
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
4-hydroxy-2-methyl-1,2-diphenylbutan-1-one
CID 172768651
acetic acid;benzoic acid;ethane-1,2-diol
CID 68854704
benzoic acid;bis(propan-1-ol)
CID 175024841
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
2-hydroxy-2-methyl-1-phenyl-3-propan-2-yloxypropan-1-one
CID 19878495

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-2-methyl-1-phenylpentan-1-one?
The IUPAC name of 2,5-dihydroxy-2-methyl-1-phenylpentan-1-one (CID 175459425) is 2,5-dihydroxy-2-methyl-1-phenylpentan-1-one.
What is the SMILES notation for 2,5-dihydroxy-2-methyl-1-phenylpentan-1-one?
The canonical SMILES for 2,5-dihydroxy-2-methyl-1-phenylpentan-1-one is CC(O)(CCCO)C(=O)c1ccccc1.
What is the InChIKey of 2,5-dihydroxy-2-methyl-1-phenylpentan-1-one?
The InChIKey is AAGUKKLDEHPWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(15,8-5-9-13)11(14)10-6-3-2-4-7-10/h2-4,6-7,13,15H,5,8-9H2,1H3.
What are the key properties of 2,5-dihydroxy-2-methyl-1-phenylpentan-1-one?
2,5-dihydroxy-2-methyl-1-phenylpentan-1-one has a molecular weight of 208.26 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-2-methyl-1-phenylpentan-1-one is sourced from PubChem (CID 175459425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).