3-[4-(5-hydroxy-2-oxohexan-3-yl)phenyl]hexane-2,5-dione

C18H24O4 — CID 175634493

IUPAC3-[4-(5-hydroxy-2-oxohexan-3-yl)phenyl]hexane-2,5-dione
SMILESCC(=O)CC(C(C)=O)c1ccc(C(CC(C)O)C(C)=O)cc1
InChIInChI=1S/C18H24O4/c1-11(19)9-17(13(3)21)15-5-7-16(8-6-15)18(14(4)22)10-12(2)20/h5-8,11,17-19H,9-10H2,1-4H3
InChIKeyQDRZTUHEGQQMDZ-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.78
Rot. Bonds8

About 3-[4-(5-hydroxy-2-oxohexan-3-yl)phenyl]hexane-2,5-dione

3-[4-(5-hydroxy-2-oxohexan-3-yl)phenyl]hexane-2,5-dione (PubChem CID 175634493) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[4-(5-hydroxy-2-oxohexan-3-yl)phenyl]hexane-2,5-dione.

Molecular Properties

Compound Name3-[4-(5-hydroxy-2-oxohexan-3-yl)phenyl]hexane-2,5-dione
PubChem CID175634493
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name3-[4-(5-hydroxy-2-oxohexan-3-yl)phenyl]hexane-2,5-dione
SMILESCC(=O)CC(C(C)=O)c1ccc(C(CC(C)O)C(C)=O)cc1
InChIInChI=1S/C18H24O4/c1-11(19)9-17(13(3)21)15-5-7-16(8-6-15)18(14(4)22)10-12(2)20/h5-8,11,17-19H,9-10H2,1-4H3
InChIKeyQDRZTUHEGQQMDZ-UHFFFAOYSA-N
XLogP2.78
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-3-(4-fluorophenyl)hexan-2-one;ethane
CID 143606872
4-oxo-3-phenylpentanoate
CID 78435368
(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
1,2-diphenylpentane-1,4-dione
CID 13184730
(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one
CID 122606253
(4R)-4-(4-hydroxyphenyl)pentan-2-one
CID 157310522
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
4-bromo-3-(4-methylphenyl)butan-2-one
CID 90423564
(4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-one
CID 93049323
4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen
CID 158587419
pentane-2,4-diol;bis(4-propan-2-ylbenzoic acid)
CID 66727844

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-hydroxy-2-oxohexan-3-yl)phenyl]hexane-2,5-dione?
The IUPAC name of 3-[4-(5-hydroxy-2-oxohexan-3-yl)phenyl]hexane-2,5-dione (CID 175634493) is 3-[4-(5-hydroxy-2-oxohexan-3-yl)phenyl]hexane-2,5-dione.
What is the SMILES notation for 3-[4-(5-hydroxy-2-oxohexan-3-yl)phenyl]hexane-2,5-dione?
The canonical SMILES for 3-[4-(5-hydroxy-2-oxohexan-3-yl)phenyl]hexane-2,5-dione is CC(=O)CC(C(C)=O)c1ccc(C(CC(C)O)C(C)=O)cc1.
What is the InChIKey of 3-[4-(5-hydroxy-2-oxohexan-3-yl)phenyl]hexane-2,5-dione?
The InChIKey is QDRZTUHEGQQMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-11(19)9-17(13(3)21)15-5-7-16(8-6-15)18(14(4)22)10-12(2)20/h5-8,11,17-19H,9-10H2,1-4H3.
What are the key properties of 3-[4-(5-hydroxy-2-oxohexan-3-yl)phenyl]hexane-2,5-dione?
3-[4-(5-hydroxy-2-oxohexan-3-yl)phenyl]hexane-2,5-dione has a molecular weight of 304.39 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-hydroxy-2-oxohexan-3-yl)phenyl]hexane-2,5-dione is sourced from PubChem (CID 175634493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).