3-hydroxy-2,2,4-trimethyl-1-phenylpentan-1-one

C14H20O2 — CID 3024709

IUPAC3-hydroxy-2,2,4-trimethyl-1-phenylpentan-1-one
SMILESCC(C)C(O)C(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C14H20O2/c1-10(2)12(15)14(3,4)13(16)11-8-6-5-7-9-11/h5-10,12,15H,1-4H3
InChIKeyNTLHUUOZCDMCSK-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.91
Rot. Bonds4

About 3-hydroxy-2,2,4-trimethyl-1-phenylpentan-1-one

3-hydroxy-2,2,4-trimethyl-1-phenylpentan-1-one (PubChem CID 3024709) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-hydroxy-2,2,4-trimethyl-1-phenylpentan-1-one.

Molecular Properties

Compound Name3-hydroxy-2,2,4-trimethyl-1-phenylpentan-1-one
PubChem CID3024709
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-hydroxy-2,2,4-trimethyl-1-phenylpentan-1-one
SMILESCC(C)C(O)C(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C14H20O2/c1-10(2)12(15)14(3,4)13(16)11-8-6-5-7-9-11/h5-10,12,15H,1-4H3
InChIKeyNTLHUUOZCDMCSK-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2,4-trimethyl-1-phenylpentan-1-one?
The IUPAC name of 3-hydroxy-2,2,4-trimethyl-1-phenylpentan-1-one (CID 3024709) is 3-hydroxy-2,2,4-trimethyl-1-phenylpentan-1-one.
What is the SMILES notation for 3-hydroxy-2,2,4-trimethyl-1-phenylpentan-1-one?
The canonical SMILES for 3-hydroxy-2,2,4-trimethyl-1-phenylpentan-1-one is CC(C)C(O)C(C)(C)C(=O)c1ccccc1.
What is the InChIKey of 3-hydroxy-2,2,4-trimethyl-1-phenylpentan-1-one?
The InChIKey is NTLHUUOZCDMCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-10(2)12(15)14(3,4)13(16)11-8-6-5-7-9-11/h5-10,12,15H,1-4H3.
What are the key properties of 3-hydroxy-2,2,4-trimethyl-1-phenylpentan-1-one?
3-hydroxy-2,2,4-trimethyl-1-phenylpentan-1-one has a molecular weight of 220.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2,4-trimethyl-1-phenylpentan-1-one is sourced from PubChem (CID 3024709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).