[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate

C21H30O5 — CID 155395352

IUPAC[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1(COCc2ccccc2)CCC(=O)O1
InChIInChI=1S/C21H30O5/c1-2-3-4-5-9-12-19(22)25-17-21(14-13-20(23)26-21)16-24-15-18-10-7-6-8-11-18/h6-8,10-11H,2-5,9,12-17H2,1H3
InChIKeyLTJGMWRUVRANMQ-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.18
Rot. Bonds12

About [5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate

[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate (PubChem CID 155395352) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is [5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate.

Molecular Properties

Compound Name[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate
PubChem CID155395352
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1(COCc2ccccc2)CCC(=O)O1
InChIInChI=1S/C21H30O5/c1-2-3-4-5-9-12-19(22)25-17-21(14-13-20(23)26-21)16-24-15-18-10-7-6-8-11-18/h6-8,10-11H,2-5,9,12-17H2,1H3
InChIKeyLTJGMWRUVRANMQ-UHFFFAOYSA-N
XLogP4.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate
CID 155395454
2,2-dimethylpropanoyl chloride;5-(hydroxymethyl)-5-(phenylmethoxymethyl)oxolan-2-one;[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 162081901
benzyl heptadecanoate
CID 522569
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
[2-(iodooxymethyl)-5-oxooxolan-2-yl]methyl butanoate
CID 155395409
5-[(1-hydroxy-2-methylbut-3-enoxy)methyl]-5-(phenylmethoxymethyl)oxolan-2-one
CID 155395483
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
(2R)-2-nonyl-2-(phenylmethoxymethyl)oxirane
CID 15293543
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
[(2R,4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 10792237

Frequently Asked Questions

What is the IUPAC name of [5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate?
The IUPAC name of [5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate (CID 155395352) is [5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate.
What is the SMILES notation for [5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate?
The canonical SMILES for [5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate is CCCCCCCC(=O)OCC1(COCc2ccccc2)CCC(=O)O1.
What is the InChIKey of [5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate?
The InChIKey is LTJGMWRUVRANMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-2-3-4-5-9-12-19(22)25-17-21(14-13-20(23)26-21)16-24-15-18-10-7-6-8-11-18/h6-8,10-11H,2-5,9,12-17H2,1H3.
What are the key properties of [5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate?
[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate has a molecular weight of 362.47 g/mol, XLogP of 4.18, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate is sourced from PubChem (CID 155395352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).