2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid

C16H22O5 — CID 54396741

IUPAC2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)OCCOCc1ccccc1
InChIInChI=1S/C16H22O5/c1-3-16(4-2,14(17)18)15(19)21-11-10-20-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,17,18)
InChIKeyVKMYXEDZOOQICB-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.64
Rot. Bonds9

About 2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid

2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid (PubChem CID 54396741) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid
PubChem CID54396741
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)OCCOCc1ccccc1
InChIInChI=1S/C16H22O5/c1-3-16(4-2,14(17)18)15(19)21-11-10-20-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,17,18)
InChIKeyVKMYXEDZOOQICB-UHFFFAOYSA-N
XLogP2.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710104
1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703244
1-O-nonyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703205
1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703204
1-O-dodecyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703207
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
aminomethyl 2-phenylmethoxyethyl carbonate
CID 134483943
benzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate
CID 23275711
1-O-(2-methylpropyl) 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710099

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid?
The IUPAC name of 2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid (CID 54396741) is 2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid?
The canonical SMILES for 2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid is CCC(CC)(C(=O)O)C(=O)OCCOCc1ccccc1.
What is the InChIKey of 2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid?
The InChIKey is VKMYXEDZOOQICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-3-16(4-2,14(17)18)15(19)21-11-10-20-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid?
2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid is sourced from PubChem (CID 54396741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).