2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid

C16H22O4 — CID 103974511

IUPAC2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
SMILESCCOC(=O)C(CC)(Cc1ccc(CC)cc1)C(=O)O
InChIInChI=1S/C16H22O4/c1-4-12-7-9-13(10-8-12)11-16(5-2,14(17)18)15(19)20-6-3/h7-10H,4-6,11H2,1-3H3,(H,17,18)
InChIKeyPQNQGJXIFNSTIV-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.84
Rot. Bonds7

About 2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid

2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid (PubChem CID 103974511) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
PubChem CID103974511
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
SMILESCCOC(=O)C(CC)(Cc1ccc(CC)cc1)C(=O)O
InChIInChI=1S/C16H22O4/c1-4-12-7-9-13(10-8-12)11-16(5-2,14(17)18)15(19)20-6-3/h7-10H,4-6,11H2,1-3H3,(H,17,18)
InChIKeyPQNQGJXIFNSTIV-UHFFFAOYSA-N
XLogP2.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.84
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

2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
2-ethoxycarbonyl-2-[(3-hydroxyphenyl)methyl]butanoic acid
CID 113360470
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid
CID 103973957
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 103974448
3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
CID 22184567
2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 114935310
2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974035
2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid
CID 103974375
diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate
CID 103972968
2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid
CID 113360415

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid (CID 103974511) is 2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid is CCOC(=O)C(CC)(Cc1ccc(CC)cc1)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid?
The InChIKey is PQNQGJXIFNSTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-12-7-9-13(10-8-12)11-16(5-2,14(17)18)15(19)20-6-3/h7-10H,4-6,11H2,1-3H3,(H,17,18).
What are the key properties of 2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid?
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid is sourced from PubChem (CID 103974511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).