4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid

C17H22O6 — CID 5098783

IUPAC4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
SMILESCCOC(=O)C(CCC(=O)O)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H22O6/c1-3-22-15(20)17(11-10-14(18)19,16(21)23-4-2)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,18,19)
InChIKeyXDZBVHIYOHNVSW-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.21
Rot. Bonds9

About 4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid

4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid (PubChem CID 5098783) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid.

Molecular Properties

Compound Name4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
PubChem CID5098783
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
SMILESCCOC(=O)C(CCC(=O)O)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H22O6/c1-3-22-15(20)17(11-10-14(18)19,16(21)23-4-2)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,18,19)
InChIKeyXDZBVHIYOHNVSW-UHFFFAOYSA-N
XLogP2.21
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
CID 12593984
diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate
CID 10947657
triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
CID 50916041
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
ethyl 2-amino-2-benzylbutanoate
CID 10857051
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate
CID 95932035
ethyl (2S)-2-amino-2-benzyl-3-hydroxypropanoate
CID 10987872
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate
CID 177430433

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid?
The IUPAC name of 4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid (CID 5098783) is 4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid.
What is the SMILES notation for 4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid?
The canonical SMILES for 4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid is CCOC(=O)C(CCC(=O)O)(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of 4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid?
The InChIKey is XDZBVHIYOHNVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-3-22-15(20)17(11-10-14(18)19,16(21)23-4-2)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,18,19).
What are the key properties of 4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid?
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid is sourced from PubChem (CID 5098783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).