2-(anthracene-1-carbonyloxy)octadecanoic acid

C33H44O4 — CID 87589906

IUPAC2-(anthracene-1-carbonyloxy)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(OC(=O)c1cccc2cc3ccccc3cc12)C(=O)O
InChIInChI=1S/C33H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-31(32(34)35)37-33(36)29-22-18-21-28-24-26-19-16-17-20-27(26)25-30(28)29/h16-22,24-25,31H,2-15,23H2,1H3,(H,34,35)
InChIKeyIQFPRDMQWXFHNJ-UHFFFAOYSA-N
MW504.71 g/mol
LogP9.47
Rot. Bonds18

About 2-(anthracene-1-carbonyloxy)octadecanoic acid

2-(anthracene-1-carbonyloxy)octadecanoic acid (PubChem CID 87589906) has the molecular formula C33H44O4 and a molecular weight of 504.71 g/mol. Its IUPAC name is 2-(anthracene-1-carbonyloxy)octadecanoic acid.

Molecular Properties

Compound Name2-(anthracene-1-carbonyloxy)octadecanoic acid
PubChem CID87589906
Molecular FormulaC33H44O4
Molecular Weight504.71 g/mol
Exact Mass504.32
IUPAC Name2-(anthracene-1-carbonyloxy)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(OC(=O)c1cccc2cc3ccccc3cc12)C(=O)O
InChIInChI=1S/C33H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-31(32(34)35)37-33(36)29-22-18-21-28-24-26-19-16-17-20-27(26)25-30(28)29/h16-22,24-25,31H,2-15,23H2,1H3,(H,34,35)
InChIKeyIQFPRDMQWXFHNJ-UHFFFAOYSA-N
XLogP9.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 59.47
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 2-(anthracene-1-carbonyloxy)octadecanoic acid?
The IUPAC name of 2-(anthracene-1-carbonyloxy)octadecanoic acid (CID 87589906) is 2-(anthracene-1-carbonyloxy)octadecanoic acid.
What is the SMILES notation for 2-(anthracene-1-carbonyloxy)octadecanoic acid?
The canonical SMILES for 2-(anthracene-1-carbonyloxy)octadecanoic acid is CCCCCCCCCCCCCCCCC(OC(=O)c1cccc2cc3ccccc3cc12)C(=O)O.
What is the InChIKey of 2-(anthracene-1-carbonyloxy)octadecanoic acid?
The InChIKey is IQFPRDMQWXFHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-31(32(34)35)37-33(36)29-22-18-21-28-24-26-19-16-17-20-27(26)25-30(28)29/h16-22,24-25,31H,2-15,23H2,1H3,(H,34,35).
What are the key properties of 2-(anthracene-1-carbonyloxy)octadecanoic acid?
2-(anthracene-1-carbonyloxy)octadecanoic acid has a molecular weight of 504.71 g/mol, XLogP of 9.47, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anthracene-1-carbonyloxy)octadecanoic acid is sourced from PubChem (CID 87589906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).