2H-picene-4a-carboxylic acid

C23H16O2 — CID 91318998

IUPAC2H-picene-4a-carboxylic acid
SMILESO=C(O)C12C=CCC=C1c1ccc3c(ccc4ccccc43)c1C=C2
InChIInChI=1S/C23H16O2/c24-22(25)23-13-4-3-7-21(23)20-11-10-17-16-6-2-1-5-15(16)8-9-18(17)19(20)12-14-23/h1-2,4-14H,3H2,(H,24,25)
InChIKeyXUFCPFZNPMOUCN-UHFFFAOYSA-N
MW324.38 g/mol
LogP5.43
Rot. Bonds1

About 2H-picene-4a-carboxylic acid

2H-picene-4a-carboxylic acid (PubChem CID 91318998) has the molecular formula C23H16O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2H-picene-4a-carboxylic acid.

Molecular Properties

Compound Name2H-picene-4a-carboxylic acid
PubChem CID91318998
Molecular FormulaC23H16O2
Molecular Weight324.38 g/mol
Exact Mass324.12
IUPAC Name2H-picene-4a-carboxylic acid
SMILESO=C(O)C12C=CCC=C1c1ccc3c(ccc4ccccc43)c1C=C2
InChIInChI=1S/C23H16O2/c24-22(25)23-13-4-3-7-21(23)20-11-10-17-16-6-2-1-5-15(16)8-9-18(17)19(20)12-14-23/h1-2,4-14H,3H2,(H,24,25)
InChIKeyXUFCPFZNPMOUCN-UHFFFAOYSA-N
XLogP5.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.38
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-picene-4a-carboxylic acid?
The IUPAC name of 2H-picene-4a-carboxylic acid (CID 91318998) is 2H-picene-4a-carboxylic acid.
What is the SMILES notation for 2H-picene-4a-carboxylic acid?
The canonical SMILES for 2H-picene-4a-carboxylic acid is O=C(O)C12C=CCC=C1c1ccc3c(ccc4ccccc43)c1C=C2.
What is the InChIKey of 2H-picene-4a-carboxylic acid?
The InChIKey is XUFCPFZNPMOUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O2/c24-22(25)23-13-4-3-7-21(23)20-11-10-17-16-6-2-1-5-15(16)8-9-18(17)19(20)12-14-23/h1-2,4-14H,3H2,(H,24,25).
What are the key properties of 2H-picene-4a-carboxylic acid?
2H-picene-4a-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 5.43, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-picene-4a-carboxylic acid is sourced from PubChem (CID 91318998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).