4-acetyloxynonanoic acid

C11H20O4 — CID 168891082

IUPAC4-acetyloxynonanoic acid
SMILESCCCCCC(CCC(=O)O)OC(C)=O
InChIInChI=1S/C11H20O4/c1-3-4-5-6-10(15-9(2)12)7-8-11(13)14/h10H,3-8H2,1-2H3,(H,13,14)
InChIKeyQKKVDNDENQGFBK-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.36
Rot. Bonds8

About 4-acetyloxynonanoic acid

4-acetyloxynonanoic acid (PubChem CID 168891082) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-acetyloxynonanoic acid.

Molecular Properties

Compound Name4-acetyloxynonanoic acid
PubChem CID168891082
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name4-acetyloxynonanoic acid
SMILESCCCCCC(CCC(=O)O)OC(C)=O
InChIInChI=1S/C11H20O4/c1-3-4-5-6-10(15-9(2)12)7-8-11(13)14/h10H,3-8H2,1-2H3,(H,13,14)
InChIKeyQKKVDNDENQGFBK-UHFFFAOYSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
(4S)-4-acetyloxyheptanoic acid
CID 166058872
4-tetracosanoyloxyicosanoic acid
CID 133051659
4-hexadecanoyloxyheptadecanoic acid
CID 133048871
4-tetradecanoyloxydocosanoic acid
CID 133048429
(3R)-3-acetyloxynonanoic acid
CID 54016264
4-methoxydodecanoic acid
CID 141170784
16-hydroxyhexadecan-8-yl acetate
CID 175427631
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
[(3S)-nonan-3-yl] acetate
CID 76967958
[(7S)-3-oxotridecan-7-yl] acetate
CID 100989517

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxynonanoic acid?
The IUPAC name of 4-acetyloxynonanoic acid (CID 168891082) is 4-acetyloxynonanoic acid.
What is the SMILES notation for 4-acetyloxynonanoic acid?
The canonical SMILES for 4-acetyloxynonanoic acid is CCCCCC(CCC(=O)O)OC(C)=O.
What is the InChIKey of 4-acetyloxynonanoic acid?
The InChIKey is QKKVDNDENQGFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-4-5-6-10(15-9(2)12)7-8-11(13)14/h10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 4-acetyloxynonanoic acid?
4-acetyloxynonanoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxynonanoic acid is sourced from PubChem (CID 168891082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).