[5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate

C19H26O5 — CID 155395454

IUPAC[5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate
SMILESCCCCCCC(=O)OCC1(COc2ccccc2)CCC(=O)O1
InChIInChI=1S/C19H26O5/c1-2-3-4-8-11-17(20)23-15-19(13-12-18(21)24-19)14-22-16-9-6-5-7-10-16/h5-7,9-10H,2-4,8,11-15H2,1H3
InChIKeyZCKPPJRDBLLOCU-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.65
Rot. Bonds10

About [5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate

[5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate (PubChem CID 155395454) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate.

Molecular Properties

Compound Name[5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate
PubChem CID155395454
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name[5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate
SMILESCCCCCCC(=O)OCC1(COc2ccccc2)CCC(=O)O1
InChIInChI=1S/C19H26O5/c1-2-3-4-8-11-17(20)23-15-19(13-12-18(21)24-19)14-22-16-9-6-5-7-10-16/h5-7,9-10H,2-4,8,11-15H2,1H3
InChIKeyZCKPPJRDBLLOCU-UHFFFAOYSA-N
XLogP3.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of [5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate?
The IUPAC name of [5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate (CID 155395454) is [5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate.
What is the SMILES notation for [5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate?
The canonical SMILES for [5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate is CCCCCCC(=O)OCC1(COc2ccccc2)CCC(=O)O1.
What is the InChIKey of [5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate?
The InChIKey is ZCKPPJRDBLLOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-2-3-4-8-11-17(20)23-15-19(13-12-18(21)24-19)14-22-16-9-6-5-7-10-16/h5-7,9-10H,2-4,8,11-15H2,1H3.
What are the key properties of [5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate?
[5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate has a molecular weight of 334.41 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate is sourced from PubChem (CID 155395454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).