2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid

C16H22O5 — CID 134344561

IUPAC2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid
SMILESCCCC(C)(C)OC(Cc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C16H22O5/c1-4-10-15(2,3)21-16(13(17)18,14(19)20)11-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyCERANZYHHGHGHR-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.73
Rot. Bonds8

About 2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid

2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid (PubChem CID 134344561) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid.

Molecular Properties

Compound Name2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid
PubChem CID134344561
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid
SMILESCCCC(C)(C)OC(Cc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C16H22O5/c1-4-10-15(2,3)21-16(13(17)18,14(19)20)11-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyCERANZYHHGHGHR-UHFFFAOYSA-N
XLogP2.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.73
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

2-amino-2-benzylpentanoic acid
CID 24974249
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 114992406
1-phenylpentane-2,2-diol
CID 56635388
2,2-dimethylpentylbenzene
CID 15727699
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
2-benzyl-2-propylpropanediamide
CID 131715569
2-[(3-methoxyphenyl)methyl]-2-methylpentanoic acid
CID 62739211
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
2-benzyl-2-pentylpropanedioic acid
CID 141045476
(2S)-2-benzyl-2-(dibenzylamino)pentanoic acid
CID 66813994
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid?
The IUPAC name of 2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid (CID 134344561) is 2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid.
What is the SMILES notation for 2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid?
The canonical SMILES for 2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid is CCCC(C)(C)OC(Cc1ccccc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid?
The InChIKey is CERANZYHHGHGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-10-15(2,3)21-16(13(17)18,14(19)20)11-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid?
2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid has a molecular weight of 294.35 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(2-methylpentan-2-yloxy)propanedioic acid is sourced from PubChem (CID 134344561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).