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

C26H42O4 — CID 538830

IUPAC(2-phenyl-1,3-dioxan-5-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1COC(c2ccccc2)OC1
InChIInChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(27)30-24-21-28-26(29-22-24)23-18-15-14-16-19-23/h14-16,18-19,24,26H,2-13,17,20-22H2,1H3
InChIKeyWSWDNKINQWKQGR-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.13
Rot. Bonds16

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

(2-phenyl-1,3-dioxan-5-yl) hexadecanoate (PubChem CID 538830) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is (2-phenyl-1,3-dioxan-5-yl) hexadecanoate.

Molecular Properties

Compound Name(2-phenyl-1,3-dioxan-5-yl) hexadecanoate
PubChem CID538830
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name(2-phenyl-1,3-dioxan-5-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1COC(c2ccccc2)OC1
InChIInChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(27)30-24-21-28-26(29-22-24)23-18-15-14-16-19-23/h14-16,18-19,24,26H,2-13,17,20-22H2,1H3
InChIKeyWSWDNKINQWKQGR-UHFFFAOYSA-N
XLogP7.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.13
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) hexadecanoate?
The IUPAC name of (2-phenyl-1,3-dioxan-5-yl) hexadecanoate (CID 538830) is (2-phenyl-1,3-dioxan-5-yl) hexadecanoate.
What is the SMILES notation for (2-phenyl-1,3-dioxan-5-yl) hexadecanoate?
The canonical SMILES for (2-phenyl-1,3-dioxan-5-yl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1COC(c2ccccc2)OC1.
What is the InChIKey of (2-phenyl-1,3-dioxan-5-yl) hexadecanoate?
The InChIKey is WSWDNKINQWKQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(27)30-24-21-28-26(29-22-24)23-18-15-14-16-19-23/h14-16,18-19,24,26H,2-13,17,20-22H2,1H3.
What are the key properties of (2-phenyl-1,3-dioxan-5-yl) hexadecanoate?
(2-phenyl-1,3-dioxan-5-yl) hexadecanoate has a molecular weight of 418.62 g/mol, XLogP of 7.13, 16 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) hexadecanoate is sourced from PubChem (CID 538830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).