[(2R)-12-oxododecan-2-yl] acetate

C14H26O3 — CID 102367359

IUPAC[(2R)-12-oxododecan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CCCCCCCCCC=O
InChIInChI=1S/C14H26O3/c1-13(17-14(2)16)11-9-7-5-3-4-6-8-10-12-15/h12-13H,3-11H2,1-2H3/t13-/m1/s1
InChIKeyFIIGEHLOCRJVAL-CYBMUJFWSA-N
MW242.36 g/mol
LogP3.65
Rot. Bonds11

About [(2R)-12-oxododecan-2-yl] acetate

[(2R)-12-oxododecan-2-yl] acetate (PubChem CID 102367359) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is [(2R)-12-oxododecan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-12-oxododecan-2-yl] acetate
PubChem CID102367359
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name[(2R)-12-oxododecan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CCCCCCCCCC=O
InChIInChI=1S/C14H26O3/c1-13(17-14(2)16)11-9-7-5-3-4-6-8-10-12-15/h12-13H,3-11H2,1-2H3/t13-/m1/s1
InChIKeyFIIGEHLOCRJVAL-CYBMUJFWSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-12-oxododecan-2-yl] acetate?
The IUPAC name of [(2R)-12-oxododecan-2-yl] acetate (CID 102367359) is [(2R)-12-oxododecan-2-yl] acetate.
What is the SMILES notation for [(2R)-12-oxododecan-2-yl] acetate?
The canonical SMILES for [(2R)-12-oxododecan-2-yl] acetate is CC(=O)O[C@H](C)CCCCCCCCCC=O.
What is the InChIKey of [(2R)-12-oxododecan-2-yl] acetate?
The InChIKey is FIIGEHLOCRJVAL-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H26O3/c1-13(17-14(2)16)11-9-7-5-3-4-6-8-10-12-15/h12-13H,3-11H2,1-2H3/t13-/m1/s1.
What are the key properties of [(2R)-12-oxododecan-2-yl] acetate?
[(2R)-12-oxododecan-2-yl] acetate has a molecular weight of 242.36 g/mol, XLogP of 3.65, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-12-oxododecan-2-yl] acetate is sourced from PubChem (CID 102367359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).