1-hexoxypyrene-4,5-dicarboxylic acid

C24H22O5 — CID 175033274

IUPAC1-hexoxypyrene-4,5-dicarboxylic acid
SMILESCCCCCCOc1ccc2c(C(=O)O)c(C(=O)O)c3cccc4ccc1c2c43
InChIInChI=1S/C24H22O5/c1-2-3-4-5-13-29-18-12-11-17-20-15(18)10-9-14-7-6-8-16(19(14)20)21(23(25)26)22(17)24(27)28/h6-12H,2-5,13H2,1H3,(H,25,26)(H,27,28)
InChIKeyWZSSPAPIBASGRO-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.94
Rot. Bonds8

About 1-hexoxypyrene-4,5-dicarboxylic acid

1-hexoxypyrene-4,5-dicarboxylic acid (PubChem CID 175033274) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-hexoxypyrene-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-hexoxypyrene-4,5-dicarboxylic acid
PubChem CID175033274
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Name1-hexoxypyrene-4,5-dicarboxylic acid
SMILESCCCCCCOc1ccc2c(C(=O)O)c(C(=O)O)c3cccc4ccc1c2c43
InChIInChI=1S/C24H22O5/c1-2-3-4-5-13-29-18-12-11-17-20-15(18)10-9-14-7-6-8-16(19(14)20)21(23(25)26)22(17)24(27)28/h6-12H,2-5,13H2,1H3,(H,25,26)(H,27,28)
InChIKeyWZSSPAPIBASGRO-UHFFFAOYSA-N
XLogP5.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-hexoxypyrene-4,5-dicarboxylic acid?
The IUPAC name of 1-hexoxypyrene-4,5-dicarboxylic acid (CID 175033274) is 1-hexoxypyrene-4,5-dicarboxylic acid.
What is the SMILES notation for 1-hexoxypyrene-4,5-dicarboxylic acid?
The canonical SMILES for 1-hexoxypyrene-4,5-dicarboxylic acid is CCCCCCOc1ccc2c(C(=O)O)c(C(=O)O)c3cccc4ccc1c2c43.
What is the InChIKey of 1-hexoxypyrene-4,5-dicarboxylic acid?
The InChIKey is WZSSPAPIBASGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5/c1-2-3-4-5-13-29-18-12-11-17-20-15(18)10-9-14-7-6-8-16(19(14)20)21(23(25)26)22(17)24(27)28/h6-12H,2-5,13H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 1-hexoxypyrene-4,5-dicarboxylic acid?
1-hexoxypyrene-4,5-dicarboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxypyrene-4,5-dicarboxylic acid is sourced from PubChem (CID 175033274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).