4-[2-(hydroxymethyl)phenoxy]pentan-2-one

C12H16O3 — CID 64697349

IUPAC4-[2-(hydroxymethyl)phenoxy]pentan-2-one
SMILESCC(=O)CC(C)Oc1ccccc1CO
InChIInChI=1S/C12H16O3/c1-9(14)7-10(2)15-12-6-4-3-5-11(12)8-13/h3-6,10,13H,7-8H2,1-2H3
InChIKeyGZFRJPPGXJMPJQ-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.93
Rot. Bonds5

About 4-[2-(hydroxymethyl)phenoxy]pentan-2-one

4-[2-(hydroxymethyl)phenoxy]pentan-2-one (PubChem CID 64697349) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)phenoxy]pentan-2-one.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)phenoxy]pentan-2-one
PubChem CID64697349
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-[2-(hydroxymethyl)phenoxy]pentan-2-one
SMILESCC(=O)CC(C)Oc1ccccc1CO
InChIInChI=1S/C12H16O3/c1-9(14)7-10(2)15-12-6-4-3-5-11(12)8-13/h3-6,10,13H,7-8H2,1-2H3
InChIKeyGZFRJPPGXJMPJQ-UHFFFAOYSA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromophenoxy)pentan-2-one
CID 64698957
4-(2-ethoxyphenoxy)pentan-2-one
CID 64698334
(3S)-3-[2-(2-hydroxyethyl)phenoxy]butanoic acid
CID 107711645
N-[2-(4-oxopentan-2-yloxy)phenyl]acetamide
CID 64698163
methyl (2S)-2-[2-(hydroxymethyl)phenoxy]propanoate
CID 103338014
diethyl 2-[2-(hydroxymethyl)phenoxy]propanedioate
CID 139661476
1-(4-fluorophenyl)-2-[2-(hydroxymethyl)phenoxy]propan-1-one
CID 63654138
(2-(111C)methoxyphenyl)methanol
CID 59897789
(3R)-3-(2-prop-2-enylphenoxy)butanoic acid
CID 103547954
[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
4-(2-benzyl-4-chlorophenoxy)pentan-2-one
CID 64697546
4-(3-chloro-2-fluorophenoxy)pentan-2-one
CID 116689446

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)phenoxy]pentan-2-one?
The IUPAC name of 4-[2-(hydroxymethyl)phenoxy]pentan-2-one (CID 64697349) is 4-[2-(hydroxymethyl)phenoxy]pentan-2-one.
What is the SMILES notation for 4-[2-(hydroxymethyl)phenoxy]pentan-2-one?
The canonical SMILES for 4-[2-(hydroxymethyl)phenoxy]pentan-2-one is CC(=O)CC(C)Oc1ccccc1CO.
What is the InChIKey of 4-[2-(hydroxymethyl)phenoxy]pentan-2-one?
The InChIKey is GZFRJPPGXJMPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(14)7-10(2)15-12-6-4-3-5-11(12)8-13/h3-6,10,13H,7-8H2,1-2H3.
What are the key properties of 4-[2-(hydroxymethyl)phenoxy]pentan-2-one?
4-[2-(hydroxymethyl)phenoxy]pentan-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)phenoxy]pentan-2-one is sourced from PubChem (CID 64697349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).