2-phenylmethoxy-2-propan-2-ylpropanedioic acid

C13H16O5 — CID 21275279

IUPAC2-phenylmethoxy-2-propan-2-ylpropanedioic acid
SMILESCC(C)C(OCc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C13H16O5/c1-9(2)13(11(14)15,12(16)17)18-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDYGCRGNJLUUNNI-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.77
Rot. Bonds6

About 2-phenylmethoxy-2-propan-2-ylpropanedioic acid

2-phenylmethoxy-2-propan-2-ylpropanedioic acid (PubChem CID 21275279) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-phenylmethoxy-2-propan-2-ylpropanedioic acid.

Molecular Properties

Compound Name2-phenylmethoxy-2-propan-2-ylpropanedioic acid
PubChem CID21275279
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-phenylmethoxy-2-propan-2-ylpropanedioic acid
SMILESCC(C)C(OCc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C13H16O5/c1-9(2)13(11(14)15,12(16)17)18-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDYGCRGNJLUUNNI-UHFFFAOYSA-N
XLogP1.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.77
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

(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 14683672
2-methyl-2-phenylmethoxybutanoic acid
CID 14683642
2,3-dimethyl-3-phenylmethoxybutan-2-ol
CID 14223230
2-bromo-3-methyl-3-phenylmethoxybutanoic acid
CID 129074020
benzyl 3,3,4-trimethylpentanoate
CID 162413973
1,1-bis(phenylmethoxy)ethyl propanoate
CID 91309948
ethane;(2-methyl-2-phenylmethoxypropyl) 2-aminopropanoate
CID 156835864
benzyl (2S)-2-aminopropanoate
CID 726858
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
acetic acid;phenylmethoxymethylbenzene
CID 175214238
2-amino-2-(1-hydroxyethyl)-3-phenylmethoxybutanoic acid
CID 21183090

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-2-propan-2-ylpropanedioic acid?
The IUPAC name of 2-phenylmethoxy-2-propan-2-ylpropanedioic acid (CID 21275279) is 2-phenylmethoxy-2-propan-2-ylpropanedioic acid.
What is the SMILES notation for 2-phenylmethoxy-2-propan-2-ylpropanedioic acid?
The canonical SMILES for 2-phenylmethoxy-2-propan-2-ylpropanedioic acid is CC(C)C(OCc1ccccc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-phenylmethoxy-2-propan-2-ylpropanedioic acid?
The InChIKey is DYGCRGNJLUUNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-9(2)13(11(14)15,12(16)17)18-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-phenylmethoxy-2-propan-2-ylpropanedioic acid?
2-phenylmethoxy-2-propan-2-ylpropanedioic acid has a molecular weight of 252.27 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-2-propan-2-ylpropanedioic acid is sourced from PubChem (CID 21275279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).