7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate

C25H40O3 — CID 69052071

IUPAC7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1Oc2ccccc21
InChIInChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(26)28-25-22-19-17-18-20-23(22)27-25/h17-20,25H,2-16,21H2,1H3
InChIKeyDKVGEMUNIHUTRL-UHFFFAOYSA-N
MW388.59 g/mol
LogP7.88
Rot. Bonds17

About 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate

7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate (PubChem CID 69052071) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate.

Molecular Properties

Compound Name7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate
PubChem CID69052071
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1Oc2ccccc21
InChIInChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(26)28-25-22-19-17-18-20-23(22)27-25/h17-20,25H,2-16,21H2,1H3
InChIKeyDKVGEMUNIHUTRL-UHFFFAOYSA-N
XLogP7.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-oxo-1H-2-benzofuran-1-yl) heptanoate
CID 10753938
1H-inden-1-yl hexanoate
CID 19688742
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
1-(9H-xanthen-9-yl)pentan-1-one
CID 141493444
(7-hydroxy-4-methyl-2H-chromen-2-yl) dodecanoate
CID 133109969
alumane;phenyl octadecanoate
CID 173442753

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate?
The IUPAC name of 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate (CID 69052071) is 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate.
What is the SMILES notation for 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate?
The canonical SMILES for 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC1Oc2ccccc21.
What is the InChIKey of 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate?
The InChIKey is DKVGEMUNIHUTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24(26)28-25-22-19-17-18-20-23(22)27-25/h17-20,25H,2-16,21H2,1H3.
What are the key properties of 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate?
7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate has a molecular weight of 388.59 g/mol, XLogP of 7.88, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-yl octadecanoate is sourced from PubChem (CID 69052071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).