2-(hydroxymethyl)-3-methyl-1-phenylbutan-1-one

C12H16O2 — CID 71381110

IUPAC2-(hydroxymethyl)-3-methyl-1-phenylbutan-1-one
SMILESCC(C)C(CO)C(=O)c1ccccc1
InChIInChI=1S/C12H16O2/c1-9(2)11(8-13)12(14)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3
InChIKeyOZJCZHAHRCKGRE-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.13
Rot. Bonds4

About 2-(hydroxymethyl)-3-methyl-1-phenylbutan-1-one

2-(hydroxymethyl)-3-methyl-1-phenylbutan-1-one (PubChem CID 71381110) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methyl-1-phenylbutan-1-one
PubChem CID71381110
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-(hydroxymethyl)-3-methyl-1-phenylbutan-1-one
SMILESCC(C)C(CO)C(=O)c1ccccc1
InChIInChI=1S/C12H16O2/c1-9(2)11(8-13)12(14)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3
InChIKeyOZJCZHAHRCKGRE-UHFFFAOYSA-N
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-methyl-1-phenylbutan-1-one?
The IUPAC name of 2-(hydroxymethyl)-3-methyl-1-phenylbutan-1-one (CID 71381110) is 2-(hydroxymethyl)-3-methyl-1-phenylbutan-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-3-methyl-1-phenylbutan-1-one?
The canonical SMILES for 2-(hydroxymethyl)-3-methyl-1-phenylbutan-1-one is CC(C)C(CO)C(=O)c1ccccc1.
What is the InChIKey of 2-(hydroxymethyl)-3-methyl-1-phenylbutan-1-one?
The InChIKey is OZJCZHAHRCKGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-9(2)11(8-13)12(14)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-3-methyl-1-phenylbutan-1-one?
2-(hydroxymethyl)-3-methyl-1-phenylbutan-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-methyl-1-phenylbutan-1-one is sourced from PubChem (CID 71381110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).