9-acetyloxy-2,3-dihydroxynonanoic acid

C11H20O6 — CID 142634050

IUPAC9-acetyloxy-2,3-dihydroxynonanoic acid
SMILESCC(=O)OCCCCCCC(O)C(O)C(=O)O
InChIInChI=1S/C11H20O6/c1-8(12)17-7-5-3-2-4-6-9(13)10(14)11(15)16/h9-10,13-14H,2-7H2,1H3,(H,15,16)
InChIKeySYYQEJRNPXHMMO-UHFFFAOYSA-N
MW248.27 g/mol
LogP0.31
Rot. Bonds9

About 9-acetyloxy-2,3-dihydroxynonanoic acid

9-acetyloxy-2,3-dihydroxynonanoic acid (PubChem CID 142634050) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is 9-acetyloxy-2,3-dihydroxynonanoic acid.

Molecular Properties

Compound Name9-acetyloxy-2,3-dihydroxynonanoic acid
PubChem CID142634050
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name9-acetyloxy-2,3-dihydroxynonanoic acid
SMILESCC(=O)OCCCCCCC(O)C(O)C(=O)O
InChIInChI=1S/C11H20O6/c1-8(12)17-7-5-3-2-4-6-9(13)10(14)11(15)16/h9-10,13-14H,2-7H2,1H3,(H,15,16)
InChIKeySYYQEJRNPXHMMO-UHFFFAOYSA-N
XLogP0.31
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-acetyloxyundecyl acetate
CID 87784419
2,3-dihydroxy-12-methyltridecanoic acid
CID 86009261
6-methylheptyl acetate
CID 175958030
5-hydroxyhexyl acetate;hydrate
CID 175237271
3-(5-acetyloxypentoxy)-2-methyl-3-oxopropanoic acid
CID 88834579
6,8-dimethylnon-7-enyl acetate
CID 87610807
2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid
CID 86107122
5,5-dichloropentyl acetate
CID 57290861
[(8S)-8-methyldecyl] acetate
CID 139653084
[(14R)-14-methylhexadecyl] acetate
CID 102479954
[(6R)-6,7,7-trimethyloctyl] acetate
CID 138647380
acetic acid;octyl acetate
CID 87556300

Frequently Asked Questions

What is the IUPAC name of 9-acetyloxy-2,3-dihydroxynonanoic acid?
The IUPAC name of 9-acetyloxy-2,3-dihydroxynonanoic acid (CID 142634050) is 9-acetyloxy-2,3-dihydroxynonanoic acid.
What is the SMILES notation for 9-acetyloxy-2,3-dihydroxynonanoic acid?
The canonical SMILES for 9-acetyloxy-2,3-dihydroxynonanoic acid is CC(=O)OCCCCCCC(O)C(O)C(=O)O.
What is the InChIKey of 9-acetyloxy-2,3-dihydroxynonanoic acid?
The InChIKey is SYYQEJRNPXHMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6/c1-8(12)17-7-5-3-2-4-6-9(13)10(14)11(15)16/h9-10,13-14H,2-7H2,1H3,(H,15,16).
What are the key properties of 9-acetyloxy-2,3-dihydroxynonanoic acid?
9-acetyloxy-2,3-dihydroxynonanoic acid has a molecular weight of 248.27 g/mol, XLogP of 0.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyloxy-2,3-dihydroxynonanoic acid is sourced from PubChem (CID 142634050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).