2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid

C26H32O6 — CID 11442043

IUPAC2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid
SMILESCCCCOc1ccc(C2C(C(=O)O)C(c3ccc(OCCCC)cc3)C2C(=O)O)cc1
InChIInChI=1S/C26H32O6/c1-3-5-15-31-19-11-7-17(8-12-19)21-23(25(27)28)22(24(21)26(29)30)18-9-13-20(14-10-18)32-16-6-4-2/h7-14,21-24H,3-6,15-16H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyBMRKKAPLNFPOJS-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.33
Rot. Bonds12

About 2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid

2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid (PubChem CID 11442043) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid
PubChem CID11442043
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid
SMILESCCCCOc1ccc(C2C(C(=O)O)C(c3ccc(OCCCC)cc3)C2C(=O)O)cc1
InChIInChI=1S/C26H32O6/c1-3-5-15-31-19-11-7-17(8-12-19)21-23(25(27)28)22(24(21)26(29)30)18-9-13-20(14-10-18)32-16-6-4-2/h7-14,21-24H,3-6,15-16H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyBMRKKAPLNFPOJS-UHFFFAOYSA-N
XLogP5.33
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 171979757
4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
CID 56638920
trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 7375089
acetic acid;butoxybenzene
CID 162338086
1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene
CID 100947550
2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide
CID 91548807
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
1,4-dipentoxybenzene
CID 18314717
2-(4-butoxyphenoxy)acetamide
CID 22974475
ethane;4-octoxybenzoic acid
CID 144740890
1,4-dibutoxybenzene;phenol
CID 174756360
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid?
The IUPAC name of 2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid (CID 11442043) is 2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid is CCCCOc1ccc(C2C(C(=O)O)C(c3ccc(OCCCC)cc3)C2C(=O)O)cc1.
What is the InChIKey of 2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid?
The InChIKey is BMRKKAPLNFPOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6/c1-3-5-15-31-19-11-7-17(8-12-19)21-23(25(27)28)22(24(21)26(29)30)18-9-13-20(14-10-18)32-16-6-4-2/h7-14,21-24H,3-6,15-16H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid?
2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid has a molecular weight of 440.54 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 11442043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).