(2-phenyl-1,3-dioxan-5-yl) octadecanoate

C28H46O4 — CID 538829

IUPAC(2-phenyl-1,3-dioxan-5-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1COC(c2ccccc2)OC1
InChIInChI=1S/C28H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)32-26-23-30-28(31-24-26)25-20-17-16-18-21-25/h16-18,20-21,26,28H,2-15,19,22-24H2,1H3
InChIKeyYWQNNPRTGZIYIP-UHFFFAOYSA-N
MW446.67 g/mol
LogP7.91
Rot. Bonds18

About (2-phenyl-1,3-dioxan-5-yl) octadecanoate

(2-phenyl-1,3-dioxan-5-yl) octadecanoate (PubChem CID 538829) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is (2-phenyl-1,3-dioxan-5-yl) octadecanoate.

Molecular Properties

Compound Name(2-phenyl-1,3-dioxan-5-yl) octadecanoate
PubChem CID538829
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name(2-phenyl-1,3-dioxan-5-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1COC(c2ccccc2)OC1
InChIInChI=1S/C28H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)32-26-23-30-28(31-24-26)25-20-17-16-18-21-25/h16-18,20-21,26,28H,2-15,19,22-24H2,1H3
InChIKeyYWQNNPRTGZIYIP-UHFFFAOYSA-N
XLogP7.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.91
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 (2-phenyl-1,3-dioxan-5-yl) octadecanoate?
The IUPAC name of (2-phenyl-1,3-dioxan-5-yl) octadecanoate (CID 538829) is (2-phenyl-1,3-dioxan-5-yl) octadecanoate.
What is the SMILES notation for (2-phenyl-1,3-dioxan-5-yl) octadecanoate?
The canonical SMILES for (2-phenyl-1,3-dioxan-5-yl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC1COC(c2ccccc2)OC1.
What is the InChIKey of (2-phenyl-1,3-dioxan-5-yl) octadecanoate?
The InChIKey is YWQNNPRTGZIYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)32-26-23-30-28(31-24-26)25-20-17-16-18-21-25/h16-18,20-21,26,28H,2-15,19,22-24H2,1H3.
What are the key properties of (2-phenyl-1,3-dioxan-5-yl) octadecanoate?
(2-phenyl-1,3-dioxan-5-yl) octadecanoate has a molecular weight of 446.67 g/mol, XLogP of 7.91, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-dioxan-5-yl) octadecanoate is sourced from PubChem (CID 538829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).