[(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate

C21H38O4 — CID 14188595

IUPAC[(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
SMILESCCCCCCCCCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20(25-18(3)22)17(2)24-21(19)23/h17,19-20H,4-16H2,1-3H3/t17-,19-,20+/m0/s1
InChIKeyGOOFLQFKCQQJMT-YSIASYRMSA-N
MW354.53 g/mol
LogP5.57
Rot. Bonds14

About [(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate

[(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate (PubChem CID 14188595) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is [(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
PubChem CID14188595
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name[(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
SMILESCCCCCCCCCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20(25-18(3)22)17(2)24-21(19)23/h17,19-20H,4-16H2,1-3H3/t17-,19-,20+/m0/s1
InChIKeyGOOFLQFKCQQJMT-YSIASYRMSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate (CID 14188595) is [(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate is CCCCCCCCCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate?
The InChIKey is GOOFLQFKCQQJMT-YSIASYRMSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20(25-18(3)22)17(2)24-21(19)23/h17,19-20H,4-16H2,1-3H3/t17-,19-,20+/m0/s1.
What are the key properties of [(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate?
[(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate has a molecular weight of 354.53 g/mol, XLogP of 5.57, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate is sourced from PubChem (CID 14188595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).