5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid

C25H40O4 — CID 57159982

IUPAC5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCC(CCC)c1ccc(C(=O)O)c2ooc12
InChIInChI=1S/C25H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(16-4-2)21-18-19-22(25(26)27)24-23(21)28-29-24/h18-20H,3-17H2,1-2H3,(H,26,27)
InChIKeyXBWWAVKGRASBIY-UHFFFAOYSA-N
MW404.59 g/mol
LogP8.70
Rot. Bonds17

About 5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid

5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid (PubChem CID 57159982) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid.

Molecular Properties

Compound Name5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid
PubChem CID57159982
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid
SMILESCCCCCCCCCCCCCCC(CCC)c1ccc(C(=O)O)c2ooc12
InChIInChI=1S/C25H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(16-4-2)21-18-19-22(25(26)27)24-23(21)28-29-24/h18-20H,3-17H2,1-2H3,(H,26,27)
InChIKeyXBWWAVKGRASBIY-UHFFFAOYSA-N
XLogP8.70
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid with MolForge

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Related Compounds

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decane;phthalic acid
CID 158763790
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CID 139776346
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CID 175418427

Frequently Asked Questions

What is the IUPAC name of 5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid?
The IUPAC name of 5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid (CID 57159982) is 5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid.
What is the SMILES notation for 5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid?
The canonical SMILES for 5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid is CCCCCCCCCCCCCCC(CCC)c1ccc(C(=O)O)c2ooc12.
What is the InChIKey of 5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid?
The InChIKey is XBWWAVKGRASBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(16-4-2)21-18-19-22(25(26)27)24-23(21)28-29-24/h18-20H,3-17H2,1-2H3,(H,26,27).
What are the key properties of 5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid?
5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid has a molecular weight of 404.59 g/mol, XLogP of 8.70, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octadecan-4-yl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylic acid is sourced from PubChem (CID 57159982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).