1-[3-(hydroxymethyl)phenyl]-2,2-dimethylpentan-1-one

C14H20O2 — CID 118136749

IUPAC1-[3-(hydroxymethyl)phenyl]-2,2-dimethylpentan-1-one
SMILESCCCC(C)(C)C(=O)c1cccc(CO)c1
InChIInChI=1S/C14H20O2/c1-4-8-14(2,3)13(16)12-7-5-6-11(9-12)10-15/h5-7,9,15H,4,8,10H2,1-3H3
InChIKeyLJJGOYYPLJVIML-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.19
Rot. Bonds5

About 1-[3-(hydroxymethyl)phenyl]-2,2-dimethylpentan-1-one

1-[3-(hydroxymethyl)phenyl]-2,2-dimethylpentan-1-one (PubChem CID 118136749) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)phenyl]-2,2-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)phenyl]-2,2-dimethylpentan-1-one
PubChem CID118136749
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-[3-(hydroxymethyl)phenyl]-2,2-dimethylpentan-1-one
SMILESCCCC(C)(C)C(=O)c1cccc(CO)c1
InChIInChI=1S/C14H20O2/c1-4-8-14(2,3)13(16)12-7-5-6-11(9-12)10-15/h5-7,9,15H,4,8,10H2,1-3H3
InChIKeyLJJGOYYPLJVIML-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-aminophenyl)-2,2-dimethylpentan-1-one
CID 151174957
[3-(2,2-dimethylpropyl)phenyl]methanol
CID 23381572
2-amino-N-[[3-(hydroxymethyl)phenyl]methyl]-2-methylpentanamide;hydrochloride
CID 119775504
2-ethoxy-1-(3-ethylphenyl)-2-methylpropan-1-one
CID 116710309
2-(diethylamino)-2-methyl-1-(3-propylphenyl)butan-1-one
CID 116543338
1-[3-[(dimethylamino)methyl]phenyl]-2,2-dimethylpropan-1-one
CID 58256831
3-(hydroxymethyl)-N-methoxybenzamide
CID 130675925
1-[3-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione
CID 153485063
2-(aminomethyl)-2-ethyl-1-(3-propylphenyl)butan-1-one
CID 116603848
3-ethylbenzoic acid;propane
CID 177324794
2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486
2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 24724049

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)phenyl]-2,2-dimethylpentan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)phenyl]-2,2-dimethylpentan-1-one (CID 118136749) is 1-[3-(hydroxymethyl)phenyl]-2,2-dimethylpentan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)phenyl]-2,2-dimethylpentan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)phenyl]-2,2-dimethylpentan-1-one is CCCC(C)(C)C(=O)c1cccc(CO)c1.
What is the InChIKey of 1-[3-(hydroxymethyl)phenyl]-2,2-dimethylpentan-1-one?
The InChIKey is LJJGOYYPLJVIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-8-14(2,3)13(16)12-7-5-6-11(9-12)10-15/h5-7,9,15H,4,8,10H2,1-3H3.
What are the key properties of 1-[3-(hydroxymethyl)phenyl]-2,2-dimethylpentan-1-one?
1-[3-(hydroxymethyl)phenyl]-2,2-dimethylpentan-1-one has a molecular weight of 220.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)phenyl]-2,2-dimethylpentan-1-one is sourced from PubChem (CID 118136749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).