[(2S)-4-hexadecanoyl-5-oxooxolan-2-yl]methyl acetate

C23H40O5 — CID 10938133

IUPAC[(2S)-4-hexadecanoyl-5-oxooxolan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCC(=O)C1C[C@@H](COC(C)=O)OC1=O
InChIInChI=1S/C23H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)21-17-20(28-23(21)26)18-27-19(2)24/h20-21H,3-18H2,1-2H3/t20-,21?/m0/s1
InChIKeyMBGOTDSGDIETKX-BGERDNNASA-N
MW396.57 g/mol
LogP5.53
Rot. Bonds17

About [(2S)-4-hexadecanoyl-5-oxooxolan-2-yl]methyl acetate

[(2S)-4-hexadecanoyl-5-oxooxolan-2-yl]methyl acetate (PubChem CID 10938133) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is [(2S)-4-hexadecanoyl-5-oxooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S)-4-hexadecanoyl-5-oxooxolan-2-yl]methyl acetate
PubChem CID10938133
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name[(2S)-4-hexadecanoyl-5-oxooxolan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCC(=O)C1C[C@@H](COC(C)=O)OC1=O
InChIInChI=1S/C23H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)21-17-20(28-23(21)26)18-27-19(2)24/h20-21H,3-18H2,1-2H3/t20-,21?/m0/s1
InChIKeyMBGOTDSGDIETKX-BGERDNNASA-N
XLogP5.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-hexadecanoyl-5-oxooxolan-2-yl]methyl acetate?
The IUPAC name of [(2S)-4-hexadecanoyl-5-oxooxolan-2-yl]methyl acetate (CID 10938133) is [(2S)-4-hexadecanoyl-5-oxooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S)-4-hexadecanoyl-5-oxooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S)-4-hexadecanoyl-5-oxooxolan-2-yl]methyl acetate is CCCCCCCCCCCCCCCC(=O)C1C[C@@H](COC(C)=O)OC1=O.
What is the InChIKey of [(2S)-4-hexadecanoyl-5-oxooxolan-2-yl]methyl acetate?
The InChIKey is MBGOTDSGDIETKX-BGERDNNASA-N. The full InChI is InChI=1S/C23H40O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)21-17-20(28-23(21)26)18-27-19(2)24/h20-21H,3-18H2,1-2H3/t20-,21?/m0/s1.
What are the key properties of [(2S)-4-hexadecanoyl-5-oxooxolan-2-yl]methyl acetate?
[(2S)-4-hexadecanoyl-5-oxooxolan-2-yl]methyl acetate has a molecular weight of 396.57 g/mol, XLogP of 5.53, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-hexadecanoyl-5-oxooxolan-2-yl]methyl acetate is sourced from PubChem (CID 10938133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).