[(2S,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl acetate

C21H40O4 — CID 22216919

IUPAC[(2S,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl acetate
SMILESCCCCCCCCCCCCCCC[C@H]1OC[C@@H](COC(C)=O)O1
InChIInChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-18-20(25-21)17-23-19(2)22/h20-21H,3-18H2,1-2H3/t20-,21+/m1/s1
InChIKeyGTSWDFNDCKFPNW-RTWAWAEBSA-N
MW356.55 g/mol
LogP5.77
Rot. Bonds16

About [(2S,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl acetate

[(2S,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl acetate (PubChem CID 22216919) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is [(2S,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl acetate
PubChem CID22216919
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name[(2S,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl acetate
SMILESCCCCCCCCCCCCCCC[C@H]1OC[C@@H](COC(C)=O)O1
InChIInChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-18-20(25-21)17-23-19(2)22/h20-21H,3-18H2,1-2H3/t20-,21+/m1/s1
InChIKeyGTSWDFNDCKFPNW-RTWAWAEBSA-N
XLogP5.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.77
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,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl acetate?
The IUPAC name of [(2S,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl acetate (CID 22216919) is [(2S,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl acetate.
What is the SMILES notation for [(2S,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl acetate?
The canonical SMILES for [(2S,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl acetate is CCCCCCCCCCCCCCC[C@H]1OC[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2S,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl acetate?
The InChIKey is GTSWDFNDCKFPNW-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-18-20(25-21)17-23-19(2)22/h20-21H,3-18H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of [(2S,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl acetate?
[(2S,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl acetate has a molecular weight of 356.55 g/mol, XLogP of 5.77, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-pentadecyl-1,3-dioxolan-4-yl]methyl acetate is sourced from PubChem (CID 22216919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).