3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

C24H28O4 — CID 3114054

IUPAC3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCCCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C24H28O4/c1-2-3-4-11-16-28-24(27)22-19(17-12-7-5-8-13-17)21(23(25)26)20(22)18-14-9-6-10-15-18/h5-10,12-15,19-22H,2-4,11,16H2,1H3,(H,25,26)
InChIKeyJBSLSZWLFYDHGN-UHFFFAOYSA-N
MW380.48 g/mol
LogP5.01
Rot. Bonds9

About 3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 3114054) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is 3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
PubChem CID3114054
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCCCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C24H28O4/c1-2-3-4-11-16-28-24(27)22-19(17-12-7-5-8-13-17)21(23(25)26)20(22)18-14-9-6-10-15-18/h5-10,12-15,19-22H,2-4,11,16H2,1H3,(H,25,26)
InChIKeyJBSLSZWLFYDHGN-UHFFFAOYSA-N
XLogP5.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (CID 3114054) is 3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is CCCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1.
What is the InChIKey of 3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The InChIKey is JBSLSZWLFYDHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-2-3-4-11-16-28-24(27)22-19(17-12-7-5-8-13-17)21(23(25)26)20(22)18-14-9-6-10-15-18/h5-10,12-15,19-22H,2-4,11,16H2,1H3,(H,25,26).
What are the key properties of 3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 380.48 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 3114054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).