[6-oxo-2-(phenylmethoxymethyl)-2,3-dihydropyran-4-yl] hexadecanoate

C29H44O5 — CID 118737610

IUPAC[6-oxo-2-(phenylmethoxymethyl)-2,3-dihydropyran-4-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1=CC(=O)OC(COCc2ccccc2)C1
InChIInChI=1S/C29H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(30)33-26-21-27(34-29(31)22-26)24-32-23-25-18-15-14-16-19-25/h14-16,18-19,22,27H,2-13,17,20-21,23-24H2,1H3
InChIKeyGHXFKGBCIJKORU-UHFFFAOYSA-N
MW472.67 g/mol
LogP7.43
Rot. Bonds19

About [6-oxo-2-(phenylmethoxymethyl)-2,3-dihydropyran-4-yl] hexadecanoate

[6-oxo-2-(phenylmethoxymethyl)-2,3-dihydropyran-4-yl] hexadecanoate (PubChem CID 118737610) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is [6-oxo-2-(phenylmethoxymethyl)-2,3-dihydropyran-4-yl] hexadecanoate.

Molecular Properties

Compound Name[6-oxo-2-(phenylmethoxymethyl)-2,3-dihydropyran-4-yl] hexadecanoate
PubChem CID118737610
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name[6-oxo-2-(phenylmethoxymethyl)-2,3-dihydropyran-4-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1=CC(=O)OC(COCc2ccccc2)C1
InChIInChI=1S/C29H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(30)33-26-21-27(34-29(31)22-26)24-32-23-25-18-15-14-16-19-25/h14-16,18-19,22,27H,2-13,17,20-21,23-24H2,1H3
InChIKeyGHXFKGBCIJKORU-UHFFFAOYSA-N
XLogP7.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 57.43
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 [6-oxo-2-(phenylmethoxymethyl)-2,3-dihydropyran-4-yl] hexadecanoate?
The IUPAC name of [6-oxo-2-(phenylmethoxymethyl)-2,3-dihydropyran-4-yl] hexadecanoate (CID 118737610) is [6-oxo-2-(phenylmethoxymethyl)-2,3-dihydropyran-4-yl] hexadecanoate.
What is the SMILES notation for [6-oxo-2-(phenylmethoxymethyl)-2,3-dihydropyran-4-yl] hexadecanoate?
The canonical SMILES for [6-oxo-2-(phenylmethoxymethyl)-2,3-dihydropyran-4-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1=CC(=O)OC(COCc2ccccc2)C1.
What is the InChIKey of [6-oxo-2-(phenylmethoxymethyl)-2,3-dihydropyran-4-yl] hexadecanoate?
The InChIKey is GHXFKGBCIJKORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(30)33-26-21-27(34-29(31)22-26)24-32-23-25-18-15-14-16-19-25/h14-16,18-19,22,27H,2-13,17,20-21,23-24H2,1H3.
What are the key properties of [6-oxo-2-(phenylmethoxymethyl)-2,3-dihydropyran-4-yl] hexadecanoate?
[6-oxo-2-(phenylmethoxymethyl)-2,3-dihydropyran-4-yl] hexadecanoate has a molecular weight of 472.67 g/mol, XLogP of 7.43, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-2-(phenylmethoxymethyl)-2,3-dihydropyran-4-yl] hexadecanoate is sourced from PubChem (CID 118737610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).