4-anthracen-9-yl-4-oxobutanoic acid

C18H14O3 — CID 5200974

IUPAC4-anthracen-9-yl-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H14O3/c19-16(9-10-17(20)21)18-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)18/h1-8,11H,9-10H2,(H,20,21)
InChIKeyMMYCAOLDTXBHEF-UHFFFAOYSA-N
MW278.31 g/mol
LogP4.04
Rot. Bonds4

About 4-anthracen-9-yl-4-oxobutanoic acid

4-anthracen-9-yl-4-oxobutanoic acid (PubChem CID 5200974) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-anthracen-9-yl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-anthracen-9-yl-4-oxobutanoic acid
PubChem CID5200974
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Name4-anthracen-9-yl-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H14O3/c19-16(9-10-17(20)21)18-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)18/h1-8,11H,9-10H2,(H,20,21)
InChIKeyMMYCAOLDTXBHEF-UHFFFAOYSA-N
XLogP4.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-anthracen-9-yl-4-oxobutanoic acid?
The IUPAC name of 4-anthracen-9-yl-4-oxobutanoic acid (CID 5200974) is 4-anthracen-9-yl-4-oxobutanoic acid.
What is the SMILES notation for 4-anthracen-9-yl-4-oxobutanoic acid?
The canonical SMILES for 4-anthracen-9-yl-4-oxobutanoic acid is O=C(O)CCC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 4-anthracen-9-yl-4-oxobutanoic acid?
The InChIKey is MMYCAOLDTXBHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3/c19-16(9-10-17(20)21)18-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)18/h1-8,11H,9-10H2,(H,20,21).
What are the key properties of 4-anthracen-9-yl-4-oxobutanoic acid?
4-anthracen-9-yl-4-oxobutanoic acid has a molecular weight of 278.31 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anthracen-9-yl-4-oxobutanoic acid is sourced from PubChem (CID 5200974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).