2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid

C15H20O5 — CID 103974277

IUPAC2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid
SMILESCCOC(=O)C(Cc1ccc(O)cc1)(C(=O)O)C(C)C
InChIInChI=1S/C15H20O5/c1-4-20-14(19)15(10(2)3,13(17)18)9-11-5-7-12(16)8-6-11/h5-8,10,16H,4,9H2,1-3H3,(H,17,18)
InChIKeyXUWHWHICMAMKAN-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.22
Rot. Bonds6

About 2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid

2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid (PubChem CID 103974277) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid
PubChem CID103974277
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid
SMILESCCOC(=O)C(Cc1ccc(O)cc1)(C(=O)O)C(C)C
InChIInChI=1S/C15H20O5/c1-4-20-14(19)15(10(2)3,13(17)18)9-11-5-7-12(16)8-6-11/h5-8,10,16H,4,9H2,1-3H3,(H,17,18)
InChIKeyXUWHWHICMAMKAN-UHFFFAOYSA-N
XLogP2.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid
CID 103974242
ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
CID 106488665
2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid
CID 103973957
2-amino-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69408244
(2R)-2-amino-3-(4-hydroxyphenyl)-2-methoxypropanoic acid
CID 90178447
2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutanoic acid
CID 103974349
2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515
2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid
CID 114477820
2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 103974346
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid (CID 103974277) is 2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid is CCOC(=O)C(Cc1ccc(O)cc1)(C(=O)O)C(C)C.
What is the InChIKey of 2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid?
The InChIKey is XUWHWHICMAMKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-20-14(19)15(10(2)3,13(17)18)9-11-5-7-12(16)8-6-11/h5-8,10,16H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid?
2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-[(4-hydroxyphenyl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 103974277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).