9-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)-8,8-dimethylnonan-2-one

C19H38O3 — CID 11638232

IUPAC9-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)-8,8-dimethylnonan-2-one
SMILESCC(=O)C(CCCCC(C)(C)CO)CCCCC(C)(C)CO
InChIInChI=1S/C19H38O3/c1-16(22)17(10-6-8-12-18(2,3)14-20)11-7-9-13-19(4,5)15-21/h17,20-21H,6-15H2,1-5H3
InChIKeyHZKWZWPUKXZEEW-UHFFFAOYSA-N
MW314.51 g/mol
LogP4.35
Rot. Bonds13

About 9-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)-8,8-dimethylnonan-2-one

9-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)-8,8-dimethylnonan-2-one (PubChem CID 11638232) has the molecular formula C19H38O3 and a molecular weight of 314.51 g/mol. Its IUPAC name is 9-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)-8,8-dimethylnonan-2-one.

Molecular Properties

Compound Name9-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)-8,8-dimethylnonan-2-one
PubChem CID11638232
Molecular FormulaC19H38O3
Molecular Weight314.51 g/mol
Exact Mass314.28
IUPAC Name9-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)-8,8-dimethylnonan-2-one
SMILESCC(=O)C(CCCCC(C)(C)CO)CCCCC(C)(C)CO
InChIInChI=1S/C19H38O3/c1-16(22)17(10-6-8-12-18(2,3)14-20)11-7-9-13-19(4,5)15-21/h17,20-21H,6-15H2,1-5H3
InChIKeyHZKWZWPUKXZEEW-UHFFFAOYSA-N
XLogP4.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)-8,8-dimethylnonan-2-one?
The IUPAC name of 9-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)-8,8-dimethylnonan-2-one (CID 11638232) is 9-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)-8,8-dimethylnonan-2-one.
What is the SMILES notation for 9-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)-8,8-dimethylnonan-2-one?
The canonical SMILES for 9-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)-8,8-dimethylnonan-2-one is CC(=O)C(CCCCC(C)(C)CO)CCCCC(C)(C)CO.
What is the InChIKey of 9-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)-8,8-dimethylnonan-2-one?
The InChIKey is HZKWZWPUKXZEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O3/c1-16(22)17(10-6-8-12-18(2,3)14-20)11-7-9-13-19(4,5)15-21/h17,20-21H,6-15H2,1-5H3.
What are the key properties of 9-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)-8,8-dimethylnonan-2-one?
9-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)-8,8-dimethylnonan-2-one has a molecular weight of 314.51 g/mol, XLogP of 4.35, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-3-(6-hydroxy-5,5-dimethylhexyl)-8,8-dimethylnonan-2-one is sourced from PubChem (CID 11638232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).