1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate

C17H22O5 — CID 12593984

IUPAC1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
SMILESCCOC(=O)C(CCC(=O)OC)(Cc1ccccc1)C(C)=O
InChIInChI=1S/C17H22O5/c1-4-22-16(20)17(13(2)18,11-10-15(19)21-3)12-14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
InChIKeyUEVQGSBADIDKEP-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.32
Rot. Bonds8

About 1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate

1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate (PubChem CID 12593984) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
PubChem CID12593984
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
SMILESCCOC(=O)C(CCC(=O)OC)(Cc1ccccc1)C(C)=O
InChIInChI=1S/C17H22O5/c1-4-22-16(20)17(13(2)18,11-10-15(19)21-3)12-14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
InChIKeyUEVQGSBADIDKEP-UHFFFAOYSA-N
XLogP2.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
1-O-ethyl 7-O-methyl 4-benzyl-4-methylheptanedioate
CID 134916484
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
3,3-dibenzyl-4-ethoxypent-4-en-2-one
CID 12735122
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate
CID 177430433
triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
CID 50916041
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate
CID 101091968
diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate
CID 10947657
3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate
CID 21079449
1-O-ethyl 5-O-methyl (2R)-2-hydroxy-2-phenacylpentanedioate
CID 102383019

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate (CID 12593984) is 1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate is CCOC(=O)C(CCC(=O)OC)(Cc1ccccc1)C(C)=O.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate?
The InChIKey is UEVQGSBADIDKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-4-22-16(20)17(13(2)18,11-10-15(19)21-3)12-14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3.
What are the key properties of 1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate?
1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate has a molecular weight of 306.36 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate is sourced from PubChem (CID 12593984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).