3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid

C14H18O4 — CID 22111780

IUPAC3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O4/c1-14(2,3)11(12(15)16)13(17)18-9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,16)
InChIKeyMYPJJIPPTUKUAF-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.48
Rot. Bonds4

About 3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid

3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid (PubChem CID 22111780) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
PubChem CID22111780
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O4/c1-14(2,3)11(12(15)16)13(17)18-9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,16)
InChIKeyMYPJJIPPTUKUAF-UHFFFAOYSA-N
XLogP2.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.48
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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Related Compounds

benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid
CID 161313250
(3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride
CID 85291295
4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid
CID 174603528
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl 2-butylhexanoate
CID 175287311
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl (2S)-2-aminopropanoate
CID 726858
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl 3,3-dimethyl-2-propylpentanoate
CID 170003453

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid?
The IUPAC name of 3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid (CID 22111780) is 3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid?
The canonical SMILES for 3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid is CC(C)(C)C(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid?
The InChIKey is MYPJJIPPTUKUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2,3)11(12(15)16)13(17)18-9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,16).
What are the key properties of 3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid?
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid is sourced from PubChem (CID 22111780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).