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

C22H32O5 — CID 172722458

IUPAC2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid
SMILESCC(C)(C)C1C(COCc2ccccc2)C(C(C)(C)C)C1(C(=O)O)C(=O)O
InChIInChI=1S/C22H32O5/c1-20(2,3)16-15(13-27-12-14-10-8-7-9-11-14)17(21(4,5)6)22(16,18(23)24)19(25)26/h7-11,15-17H,12-13H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyGRWVHEUNUITIRB-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.31
Rot. Bonds6

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

2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid (PubChem CID 172722458) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid
PubChem CID172722458
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid
SMILESCC(C)(C)C1C(COCc2ccccc2)C(C(C)(C)C)C1(C(=O)O)C(=O)O
InChIInChI=1S/C22H32O5/c1-20(2,3)16-15(13-27-12-14-10-8-7-9-11-14)17(21(4,5)6)22(16,18(23)24)19(25)26/h7-11,15-17H,12-13H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyGRWVHEUNUITIRB-UHFFFAOYSA-N
XLogP4.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;phenylmethoxymethylbenzene
CID 175214238
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
[(1R,2R)-2-tert-butylcyclopropyl]methoxymethylbenzene
CID 10878630
1-(methylamino)-3-(phenylmethoxymethyl)cyclobutane-1-carboxylic acid
CID 58601842
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434
(1S,2R,3S,4R)-2,3-bis(phenylmethoxymethyl)-5-oxabicyclo[2.1.0]pentane
CID 11056009
(1S,2S,3S,4R)-2,3-bis(phenylmethoxymethyl)bicyclo[2.1.0]pentane
CID 166976209
2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile
CID 22797253
[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate
CID 11492648
(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
phenylmethoxymethylbenzene;phosphoric acid
CID 141118417

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid?
The IUPAC name of 2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid (CID 172722458) is 2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid.
What is the SMILES notation for 2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid?
The canonical SMILES for 2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid is CC(C)(C)C1C(COCc2ccccc2)C(C(C)(C)C)C1(C(=O)O)C(=O)O.
What is the InChIKey of 2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid?
The InChIKey is GRWVHEUNUITIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-20(2,3)16-15(13-27-12-14-10-8-7-9-11-14)17(21(4,5)6)22(16,18(23)24)19(25)26/h7-11,15-17H,12-13H2,1-6H3,(H,23,24)(H,25,26).
What are the key properties of 2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid?
2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid has a molecular weight of 376.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-3-(phenylmethoxymethyl)cyclobutane-1,1-dicarboxylic acid is sourced from PubChem (CID 172722458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).