(2S)-1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhexan-1-one

C15H22O3 — CID 169491949

IUPAC(2S)-1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhexan-1-one
SMILESCCCC[C@H](C)C(=O)c1ccc(O)c(CC)c1O
InChIInChI=1S/C15H22O3/c1-4-6-7-10(3)14(17)12-8-9-13(16)11(5-2)15(12)18/h8-10,16,18H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyPLVKWJZWAJSIOE-JTQLQIEISA-N
MW250.34 g/mol
LogP3.67
Rot. Bonds6

About (2S)-1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhexan-1-one

(2S)-1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhexan-1-one (PubChem CID 169491949) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S)-1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhexan-1-one.

Molecular Properties

Compound Name(2S)-1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhexan-1-one
PubChem CID169491949
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2S)-1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhexan-1-one
SMILESCCCC[C@H](C)C(=O)c1ccc(O)c(CC)c1O
InChIInChI=1S/C15H22O3/c1-4-6-7-10(3)14(17)12-8-9-13(16)11(5-2)15(12)18/h8-10,16,18H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyPLVKWJZWAJSIOE-JTQLQIEISA-N
XLogP3.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(3,4,5-trihydroxyphenyl)pentan-1-one
CID 166714506
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]hexanoic acid
CID 107144035
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477
4-fluoro-N-hexan-2-yl-2-hydroxybenzamide
CID 107015212
2-methyl-1-naphthalen-1-yldecan-1-one
CID 90112033
(2S)-1-(2,4-dihydroxyphenyl)-2-methylbutan-1-one
CID 14716302
(2R)-2-methylhexanoate
CID 6999857
2-[(2-hydroxy-5-methylbenzoyl)amino]hexanoic acid
CID 43469944
1-(2-fluoro-4-methylphenyl)-2-methylpentan-1-one
CID 107891346
2-[(5-bromo-2-hydroxybenzoyl)amino]hexanoic acid
CID 107729294
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one
CID 114246172
2-ethyl-4-methylbenzene-1,3-diol
CID 66591823

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhexan-1-one?
The IUPAC name of (2S)-1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhexan-1-one (CID 169491949) is (2S)-1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhexan-1-one.
What is the SMILES notation for (2S)-1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhexan-1-one?
The canonical SMILES for (2S)-1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhexan-1-one is CCCC[C@H](C)C(=O)c1ccc(O)c(CC)c1O.
What is the InChIKey of (2S)-1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhexan-1-one?
The InChIKey is PLVKWJZWAJSIOE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22O3/c1-4-6-7-10(3)14(17)12-8-9-13(16)11(5-2)15(12)18/h8-10,16,18H,4-7H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhexan-1-one?
(2S)-1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhexan-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-ethyl-2,4-dihydroxyphenyl)-2-methylhexan-1-one is sourced from PubChem (CID 169491949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).