4-hydroxy-4-phenylmethoxybutan-2-one

C11H14O3 — CID 130149628

IUPAC4-hydroxy-4-phenylmethoxybutan-2-one
SMILESCC(=O)CC(O)OCc1ccccc1
InChIInChI=1S/C11H14O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6,11,13H,7-8H2,1H3
InChIKeyDNIGPGWCPBMNCF-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.50
Rot. Bonds5

About 4-hydroxy-4-phenylmethoxybutan-2-one

4-hydroxy-4-phenylmethoxybutan-2-one (PubChem CID 130149628) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-hydroxy-4-phenylmethoxybutan-2-one.

Molecular Properties

Compound Name4-hydroxy-4-phenylmethoxybutan-2-one
PubChem CID130149628
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4-hydroxy-4-phenylmethoxybutan-2-one
SMILESCC(=O)CC(O)OCc1ccccc1
InChIInChI=1S/C11H14O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6,11,13H,7-8H2,1H3
InChIKeyDNIGPGWCPBMNCF-UHFFFAOYSA-N
XLogP1.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
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

(4S)-4-phenylmethoxypentan-2-one
CID 13214355
(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
CID 102255359
(4S,5R)-4-hydroxy-6-phenyl-5-phenylmethoxyhexan-2-one
CID 102255355
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
5,5,5-trichloro-4-phenylmethoxypentan-2-one
CID 23726238
(1S)-2-amino-1-phenylmethoxyethanol
CID 153447781
2-amino-4-hydroxy-4-phenylmethoxybutanoic acid
CID 130311408
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
benzyl 3-acetyl-5-oxohexanoate
CID 90944680
(4S)-4-phenyl-4-(2-phenylmethoxyphenyl)butan-2-one
CID 59906121
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-phenylmethoxybutan-2-one?
The IUPAC name of 4-hydroxy-4-phenylmethoxybutan-2-one (CID 130149628) is 4-hydroxy-4-phenylmethoxybutan-2-one.
What is the SMILES notation for 4-hydroxy-4-phenylmethoxybutan-2-one?
The canonical SMILES for 4-hydroxy-4-phenylmethoxybutan-2-one is CC(=O)CC(O)OCc1ccccc1.
What is the InChIKey of 4-hydroxy-4-phenylmethoxybutan-2-one?
The InChIKey is DNIGPGWCPBMNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6,11,13H,7-8H2,1H3.
What are the key properties of 4-hydroxy-4-phenylmethoxybutan-2-one?
4-hydroxy-4-phenylmethoxybutan-2-one has a molecular weight of 194.23 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-phenylmethoxybutan-2-one is sourced from PubChem (CID 130149628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).