1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one

C15H30O4 — CID 167292580

IUPAC1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one
SMILESCCCCC[C@H](O)COCCCCCCC(=O)CO
InChIInChI=1S/C15H30O4/c1-2-3-6-10-15(18)13-19-11-8-5-4-7-9-14(17)12-16/h15-16,18H,2-13H2,1H3/t15-/m0/s1
InChIKeyYUBYEJGVWVTCAU-HNNXBMFYSA-N
MW274.40 g/mol
LogP2.46
Rot. Bonds14

About 1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one

1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one (PubChem CID 167292580) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one.

Molecular Properties

Compound Name1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one
PubChem CID167292580
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Name1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one
SMILESCCCCC[C@H](O)COCCCCCCC(=O)CO
InChIInChI=1S/C15H30O4/c1-2-3-6-10-15(18)13-19-11-8-5-4-7-9-14(17)12-16/h15-16,18H,2-13H2,1H3/t15-/m0/s1
InChIKeyYUBYEJGVWVTCAU-HNNXBMFYSA-N
XLogP2.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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1-[2-(2-hydroxydodecoxy)ethoxy]dodecan-2-ol
CID 11796902
1,10,11-trihydroxynonadecan-2-one
CID 154932134
1,4-dioctoxybutan-2-ol
CID 91047029
18-(12-hydroxyoctadecoxy)octadecanoic acid
CID 121473917
(22S)-22-hydroxytetratriacontan-13-one
CID 162898768
1-[2-(2-methoxyethoxy)ethoxy]octan-2-ol
CID 150741605
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]tetradecan-2-ol
CID 139267706
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CID 19982435
25-hydroxyhexatetracontan-21-one
CID 163029416

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one?
The IUPAC name of 1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one (CID 167292580) is 1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one.
What is the SMILES notation for 1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one?
The canonical SMILES for 1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one is CCCCC[C@H](O)COCCCCCCC(=O)CO.
What is the InChIKey of 1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one?
The InChIKey is YUBYEJGVWVTCAU-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H30O4/c1-2-3-6-10-15(18)13-19-11-8-5-4-7-9-14(17)12-16/h15-16,18H,2-13H2,1H3/t15-/m0/s1.
What are the key properties of 1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one?
1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one has a molecular weight of 274.40 g/mol, XLogP of 2.46, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one is sourced from PubChem (CID 167292580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).