18-(anthracene-1-carbonyloxy)octadecanoic acid

C33H44O4 — CID 21225897

IUPAC18-(anthracene-1-carbonyloxy)octadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCOC(=O)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C33H44O4/c34-32(35)23-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-24-37-33(36)30-22-18-21-29-25-27-19-15-16-20-28(27)26-31(29)30/h15-16,18-22,25-26H,1-14,17,23-24H2,(H,34,35)
InChIKeyFDMJSUKNMMPNJS-UHFFFAOYSA-N
MW504.71 g/mol
LogP9.48
Rot. Bonds19

About 18-(anthracene-1-carbonyloxy)octadecanoic acid

18-(anthracene-1-carbonyloxy)octadecanoic acid (PubChem CID 21225897) has the molecular formula C33H44O4 and a molecular weight of 504.71 g/mol. Its IUPAC name is 18-(anthracene-1-carbonyloxy)octadecanoic acid.

Molecular Properties

Compound Name18-(anthracene-1-carbonyloxy)octadecanoic acid
PubChem CID21225897
Molecular FormulaC33H44O4
Molecular Weight504.71 g/mol
Exact Mass504.32
IUPAC Name18-(anthracene-1-carbonyloxy)octadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCOC(=O)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C33H44O4/c34-32(35)23-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-24-37-33(36)30-22-18-21-29-25-27-19-15-16-20-28(27)26-31(29)30/h15-16,18-22,25-26H,1-14,17,23-24H2,(H,34,35)
InChIKeyFDMJSUKNMMPNJS-UHFFFAOYSA-N
XLogP9.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 18-(anthracene-1-carbonyloxy)octadecanoic acid?
The IUPAC name of 18-(anthracene-1-carbonyloxy)octadecanoic acid (CID 21225897) is 18-(anthracene-1-carbonyloxy)octadecanoic acid.
What is the SMILES notation for 18-(anthracene-1-carbonyloxy)octadecanoic acid?
The canonical SMILES for 18-(anthracene-1-carbonyloxy)octadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCCOC(=O)c1cccc2cc3ccccc3cc12.
What is the InChIKey of 18-(anthracene-1-carbonyloxy)octadecanoic acid?
The InChIKey is FDMJSUKNMMPNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O4/c34-32(35)23-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-24-37-33(36)30-22-18-21-29-25-27-19-15-16-20-28(27)26-31(29)30/h15-16,18-22,25-26H,1-14,17,23-24H2,(H,34,35).
What are the key properties of 18-(anthracene-1-carbonyloxy)octadecanoic acid?
18-(anthracene-1-carbonyloxy)octadecanoic acid has a molecular weight of 504.71 g/mol, XLogP of 9.48, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(anthracene-1-carbonyloxy)octadecanoic acid is sourced from PubChem (CID 21225897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).