2,4-ditert-butyl-3-(hydroxymethyl)cyclobutane-1,1-dicarboxylic acid

C15H26O5 — CID 172749541

IUPAC2,4-ditert-butyl-3-(hydroxymethyl)cyclobutane-1,1-dicarboxylic acid
SMILESCC(C)(C)C1C(CO)C(C(C)(C)C)C1(C(=O)O)C(=O)O
InChIInChI=1S/C15H26O5/c1-13(2,3)9-8(7-16)10(14(4,5)6)15(9,11(17)18)12(19)20/h8-10,16H,7H2,1-6H3,(H,17,18)(H,19,20)
InChIKeyKEIXSOCNEOIXQS-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.09
Rot. Bonds3

About 2,4-ditert-butyl-3-(hydroxymethyl)cyclobutane-1,1-dicarboxylic acid

2,4-ditert-butyl-3-(hydroxymethyl)cyclobutane-1,1-dicarboxylic acid (PubChem CID 172749541) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2,4-ditert-butyl-3-(hydroxymethyl)cyclobutane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2,4-ditert-butyl-3-(hydroxymethyl)cyclobutane-1,1-dicarboxylic acid
PubChem CID172749541
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name2,4-ditert-butyl-3-(hydroxymethyl)cyclobutane-1,1-dicarboxylic acid
SMILESCC(C)(C)C1C(CO)C(C(C)(C)C)C1(C(=O)O)C(=O)O
InChIInChI=1S/C15H26O5/c1-13(2,3)9-8(7-16)10(14(4,5)6)15(9,11(17)18)12(19)20/h8-10,16H,7H2,1-6H3,(H,17,18)(H,19,20)
InChIKeyKEIXSOCNEOIXQS-UHFFFAOYSA-N
XLogP2.09
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-3-(hydroxymethyl)cyclobutane-1,1-dicarboxylic acid?
The IUPAC name of 2,4-ditert-butyl-3-(hydroxymethyl)cyclobutane-1,1-dicarboxylic acid (CID 172749541) is 2,4-ditert-butyl-3-(hydroxymethyl)cyclobutane-1,1-dicarboxylic acid.
What is the SMILES notation for 2,4-ditert-butyl-3-(hydroxymethyl)cyclobutane-1,1-dicarboxylic acid?
The canonical SMILES for 2,4-ditert-butyl-3-(hydroxymethyl)cyclobutane-1,1-dicarboxylic acid is CC(C)(C)C1C(CO)C(C(C)(C)C)C1(C(=O)O)C(=O)O.
What is the InChIKey of 2,4-ditert-butyl-3-(hydroxymethyl)cyclobutane-1,1-dicarboxylic acid?
The InChIKey is KEIXSOCNEOIXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-13(2,3)9-8(7-16)10(14(4,5)6)15(9,11(17)18)12(19)20/h8-10,16H,7H2,1-6H3,(H,17,18)(H,19,20).
What are the key properties of 2,4-ditert-butyl-3-(hydroxymethyl)cyclobutane-1,1-dicarboxylic acid?
2,4-ditert-butyl-3-(hydroxymethyl)cyclobutane-1,1-dicarboxylic acid has a molecular weight of 286.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-3-(hydroxymethyl)cyclobutane-1,1-dicarboxylic acid is sourced from PubChem (CID 172749541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).