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

C15H28O3 — CID 10978083

IUPAC[(2S)-3-oxotridecan-2-yl] acetate
SMILESCCCCCCCCCCC(=O)[C@H](C)OC(C)=O
InChIInChI=1S/C15H28O3/c1-4-5-6-7-8-9-10-11-12-15(17)13(2)18-14(3)16/h13H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyVCMHMCNJVPGQBN-ZDUSSCGKSA-N
MW256.39 g/mol
LogP4.04
Rot. Bonds11

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

[(2S)-3-oxotridecan-2-yl] acetate (PubChem CID 10978083) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is [(2S)-3-oxotridecan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-3-oxotridecan-2-yl] acetate
PubChem CID10978083
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name[(2S)-3-oxotridecan-2-yl] acetate
SMILESCCCCCCCCCCC(=O)[C@H](C)OC(C)=O
InChIInChI=1S/C15H28O3/c1-4-5-6-7-8-9-10-11-12-15(17)13(2)18-14(3)16/h13H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyVCMHMCNJVPGQBN-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-oxotridecan-2-yl] acetate?
The IUPAC name of [(2S)-3-oxotridecan-2-yl] acetate (CID 10978083) is [(2S)-3-oxotridecan-2-yl] acetate.
What is the SMILES notation for [(2S)-3-oxotridecan-2-yl] acetate?
The canonical SMILES for [(2S)-3-oxotridecan-2-yl] acetate is CCCCCCCCCCC(=O)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S)-3-oxotridecan-2-yl] acetate?
The InChIKey is VCMHMCNJVPGQBN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H28O3/c1-4-5-6-7-8-9-10-11-12-15(17)13(2)18-14(3)16/h13H,4-12H2,1-3H3/t13-/m0/s1.
What are the key properties of [(2S)-3-oxotridecan-2-yl] acetate?
[(2S)-3-oxotridecan-2-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 [(2S)-3-oxotridecan-2-yl] acetate is sourced from PubChem (CID 10978083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).