[(2S)-3-oxopentadecan-2-yl] acetate

C17H32O3 — CID 101242684

IUPAC[(2S)-3-oxopentadecan-2-yl] acetate
SMILESCCCCCCCCCCCCC(=O)[C@H](C)OC(C)=O
InChIInChI=1S/C17H32O3/c1-4-5-6-7-8-9-10-11-12-13-14-17(19)15(2)20-16(3)18/h15H,4-14H2,1-3H3/t15-/m0/s1
InChIKeyAOHOIIPVOXYFER-HNNXBMFYSA-N
MW284.44 g/mol
LogP4.82
Rot. Bonds13

About [(2S)-3-oxopentadecan-2-yl] acetate

[(2S)-3-oxopentadecan-2-yl] acetate (PubChem CID 101242684) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is [(2S)-3-oxopentadecan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-3-oxopentadecan-2-yl] acetate
PubChem CID101242684
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name[(2S)-3-oxopentadecan-2-yl] acetate
SMILESCCCCCCCCCCCCC(=O)[C@H](C)OC(C)=O
InChIInChI=1S/C17H32O3/c1-4-5-6-7-8-9-10-11-12-13-14-17(19)15(2)20-16(3)18/h15H,4-14H2,1-3H3/t15-/m0/s1
InChIKeyAOHOIIPVOXYFER-HNNXBMFYSA-N
XLogP4.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.82
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

3-oxotetradecan-2-yl 2-hydroxypropanoate
CID 88846031
1-acetyloxyethyl hexadecanoate
CID 165389523
2-methylhexadecan-3-one
CID 58030381
25-methylnonatetracontane-24,26-dione
CID 173069947
4-oxoundecan-2-yl acetate
CID 12807123
9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
2-hydroxyicosan-3-one
CID 57023276
pentacosan-2-yl acetate
CID 173416941
1-acetyloxydecyl heptanoate
CID 87914473
12-acetyloxyoctadecanoate
CID 23370708
1-acetyloxytetradecyl acetate
CID 88785738

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-oxopentadecan-2-yl] acetate?
The IUPAC name of [(2S)-3-oxopentadecan-2-yl] acetate (CID 101242684) is [(2S)-3-oxopentadecan-2-yl] acetate.
What is the SMILES notation for [(2S)-3-oxopentadecan-2-yl] acetate?
The canonical SMILES for [(2S)-3-oxopentadecan-2-yl] acetate is CCCCCCCCCCCCC(=O)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S)-3-oxopentadecan-2-yl] acetate?
The InChIKey is AOHOIIPVOXYFER-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H32O3/c1-4-5-6-7-8-9-10-11-12-13-14-17(19)15(2)20-16(3)18/h15H,4-14H2,1-3H3/t15-/m0/s1.
What are the key properties of [(2S)-3-oxopentadecan-2-yl] acetate?
[(2S)-3-oxopentadecan-2-yl] acetate has a molecular weight of 284.44 g/mol, XLogP of 4.82, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-oxopentadecan-2-yl] acetate is sourced from PubChem (CID 101242684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).