2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid

C17H24O4 — CID 103973957

IUPAC2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid
SMILESCCOC(=O)C(Cc1ccc(C)cc1)(CC(C)C)C(=O)O
InChIInChI=1S/C17H24O4/c1-5-21-16(20)17(15(18)19,10-12(2)3)11-14-8-6-13(4)7-9-14/h6-9,12H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyLBMPTDMGZLWSCZ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.22
Rot. Bonds7

About 2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid

2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid (PubChem CID 103973957) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid
PubChem CID103973957
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid
SMILESCCOC(=O)C(Cc1ccc(C)cc1)(CC(C)C)C(=O)O
InChIInChI=1S/C17H24O4/c1-5-21-16(20)17(15(18)19,10-12(2)3)11-14-8-6-13(4)7-9-14/h6-9,12H,5,10-11H2,1-4H3,(H,18,19)
InChIKeyLBMPTDMGZLWSCZ-UHFFFAOYSA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.22
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-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974035
ethyl 2-(aminomethyl)-4-methyl-2-[(4-methylphenyl)methyl]pentanoate
CID 106488870
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
2-[(3-bromothiophen-2-yl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974028
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid
CID 113383104
dibutyl 2-benzyl-2-(2-methylpropyl)propanedioate
CID 141391925
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
CID 103973958
2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid
CID 58403888
2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid
CID 113360415

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid (CID 103973957) is 2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid is CCOC(=O)C(Cc1ccc(C)cc1)(CC(C)C)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid?
The InChIKey is LBMPTDMGZLWSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-21-16(20)17(15(18)19,10-12(2)3)11-14-8-6-13(4)7-9-14/h6-9,12H,5,10-11H2,1-4H3,(H,18,19).
What are the key properties of 2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid?
2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid is sourced from PubChem (CID 103973957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).