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

C26H32O4 — CID 3114056

IUPAC3-octoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCCCCCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C26H32O4/c1-2-3-4-5-6-13-18-30-26(29)24-21(19-14-9-7-10-15-19)23(25(27)28)22(24)20-16-11-8-12-17-20/h7-12,14-17,21-24H,2-6,13,18H2,1H3,(H,27,28)
InChIKeyGGXSLJIBPXWBFG-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.79
Rot. Bonds11

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

3-octoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 3114056) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-octoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-octoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
PubChem CID3114056
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name3-octoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCCCCCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C26H32O4/c1-2-3-4-5-6-13-18-30-26(29)24-21(19-14-9-7-10-15-19)23(25(27)28)22(24)20-16-11-8-12-17-20/h7-12,14-17,21-24H,2-6,13,18H2,1H3,(H,27,28)
InChIKeyGGXSLJIBPXWBFG-UHFFFAOYSA-N
XLogP5.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.79
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-octoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-octoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (CID 3114056) is 3-octoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-octoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-octoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is CCCCCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1.
What is the InChIKey of 3-octoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The InChIKey is GGXSLJIBPXWBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-2-3-4-5-6-13-18-30-26(29)24-21(19-14-9-7-10-15-19)23(25(27)28)22(24)20-16-11-8-12-17-20/h7-12,14-17,21-24H,2-6,13,18H2,1H3,(H,27,28).
What are the key properties of 3-octoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
3-octoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 408.54 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 3114056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).