[(7S)-3-oxotridecan-7-yl] acetate

C15H28O3 — CID 100989517

IUPAC[(7S)-3-oxotridecan-7-yl] acetate
SMILESCCCCCC[C@@H](CCCC(=O)CC)OC(C)=O
InChIInChI=1S/C15H28O3/c1-4-6-7-8-11-15(18-13(3)16)12-9-10-14(17)5-2/h15H,4-12H2,1-3H3/t15-/m0/s1
InChIKeyUCEUMOQTELHDSW-HNNXBMFYSA-N
MW256.39 g/mol
LogP4.04
Rot. Bonds11

About [(7S)-3-oxotridecan-7-yl] acetate

[(7S)-3-oxotridecan-7-yl] acetate (PubChem CID 100989517) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is [(7S)-3-oxotridecan-7-yl] acetate.

Molecular Properties

Compound Name[(7S)-3-oxotridecan-7-yl] acetate
PubChem CID100989517
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name[(7S)-3-oxotridecan-7-yl] acetate
SMILESCCCCCC[C@@H](CCCC(=O)CC)OC(C)=O
InChIInChI=1S/C15H28O3/c1-4-6-7-8-11-15(18-13(3)16)12-9-10-14(17)5-2/h15H,4-12H2,1-3H3/t15-/m0/s1
InChIKeyUCEUMOQTELHDSW-HNNXBMFYSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
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
16-hydroxyhexadecan-8-yl acetate
CID 175427631
[(4R)-1-iodopentadecan-4-yl] acetate
CID 10386040
ethyl (5R)-5-acetyloxyundecanoate
CID 11173329
[(3S)-nonan-3-yl] acetate
CID 76967958
12-acetyloxyoctadecanoate
CID 23370708
4-acetyloxynonanoic acid
CID 168891082
sodium;5-hexanoyloxydecanoyl 5-acetyloxydecanoate;hydride
CID 174060604
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
(10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate
CID 157298820

Frequently Asked Questions

What is the IUPAC name of [(7S)-3-oxotridecan-7-yl] acetate?
The IUPAC name of [(7S)-3-oxotridecan-7-yl] acetate (CID 100989517) is [(7S)-3-oxotridecan-7-yl] acetate.
What is the SMILES notation for [(7S)-3-oxotridecan-7-yl] acetate?
The canonical SMILES for [(7S)-3-oxotridecan-7-yl] acetate is CCCCCC[C@@H](CCCC(=O)CC)OC(C)=O.
What is the InChIKey of [(7S)-3-oxotridecan-7-yl] acetate?
The InChIKey is UCEUMOQTELHDSW-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H28O3/c1-4-6-7-8-11-15(18-13(3)16)12-9-10-14(17)5-2/h15H,4-12H2,1-3H3/t15-/m0/s1.
What are the key properties of [(7S)-3-oxotridecan-7-yl] acetate?
[(7S)-3-oxotridecan-7-yl] acetate has a molecular weight of 256.39 g/mol, XLogP of 4.04, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-3-oxotridecan-7-yl] acetate is sourced from PubChem (CID 100989517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).