3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid

C17H22O4 — CID 106469999

IUPAC3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESCC(C)(C)c1ccc(CC2(C(=O)O)COCCC2=O)cc1
InChIInChI=1S/C17H22O4/c1-16(2,3)13-6-4-12(5-7-13)10-17(15(19)20)11-21-9-8-14(17)18/h4-7H,8-11H2,1-3H3,(H,19,20)
InChIKeyQHUHRBASRWFKDT-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.59
Rot. Bonds3

About 3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid

3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid (PubChem CID 106469999) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid
PubChem CID106469999
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESCC(C)(C)c1ccc(CC2(C(=O)O)COCCC2=O)cc1
InChIInChI=1S/C17H22O4/c1-16(2,3)13-6-4-12(5-7-13)10-17(15(19)20)11-21-9-8-14(17)18/h4-7H,8-11H2,1-3H3,(H,19,20)
InChIKeyQHUHRBASRWFKDT-UHFFFAOYSA-N
XLogP2.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
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 3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid (CID 106469999) is 3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid is CC(C)(C)c1ccc(CC2(C(=O)O)COCCC2=O)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid?
The InChIKey is QHUHRBASRWFKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-16(2,3)13-6-4-12(5-7-13)10-17(15(19)20)11-21-9-8-14(17)18/h4-7H,8-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid?
3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106469999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).