2-benzyl-2-ethoxycarbonylpentanoic acid

C15H20O4 — CID 103973697

IUPAC2-benzyl-2-ethoxycarbonylpentanoic acid
SMILESCCCC(Cc1ccccc1)(C(=O)O)C(=O)OCC
InChIInChI=1S/C15H20O4/c1-3-10-15(13(16)17,14(18)19-4-2)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,16,17)
InChIKeyPFZUBYQNGGNRAE-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.66
Rot. Bonds7

About 2-benzyl-2-ethoxycarbonylpentanoic acid

2-benzyl-2-ethoxycarbonylpentanoic acid (PubChem CID 103973697) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-benzyl-2-ethoxycarbonylpentanoic acid.

Molecular Properties

Compound Name2-benzyl-2-ethoxycarbonylpentanoic acid
PubChem CID103973697
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-benzyl-2-ethoxycarbonylpentanoic acid
SMILESCCCC(Cc1ccccc1)(C(=O)O)C(=O)OCC
InChIInChI=1S/C15H20O4/c1-3-10-15(13(16)17,14(18)19-4-2)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,16,17)
InChIKeyPFZUBYQNGGNRAE-UHFFFAOYSA-N
XLogP2.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.66
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-(pyridin-4-ylmethyl)pentanoic acid
CID 113360415
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
2-[(2-bromophenyl)methyl]-2-ethoxycarbonylpentanoic acid
CID 103974175
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate
CID 95932035
2-benzyl-2-propylpropanediamide
CID 131715569
2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid
CID 103974156
diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate
CID 10947657
2-ethoxycarbonyl-2-[(3-hydroxyphenyl)methyl]butanoic acid
CID 113360470
2-benzyl-2-ethoxycarbonyl-4-(4-fluorophenyl)-4-oxobutanoic acid
CID 22133230
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-ethoxycarbonylpentanoic acid?
The IUPAC name of 2-benzyl-2-ethoxycarbonylpentanoic acid (CID 103973697) is 2-benzyl-2-ethoxycarbonylpentanoic acid.
What is the SMILES notation for 2-benzyl-2-ethoxycarbonylpentanoic acid?
The canonical SMILES for 2-benzyl-2-ethoxycarbonylpentanoic acid is CCCC(Cc1ccccc1)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-benzyl-2-ethoxycarbonylpentanoic acid?
The InChIKey is PFZUBYQNGGNRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-10-15(13(16)17,14(18)19-4-2)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,16,17).
What are the key properties of 2-benzyl-2-ethoxycarbonylpentanoic acid?
2-benzyl-2-ethoxycarbonylpentanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-ethoxycarbonylpentanoic acid is sourced from PubChem (CID 103973697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).