3-O-benzyl 1-O-ethyl 2-ethylpropanedioate

C14H18O4 — CID 57182542

IUPAC3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O4/c1-3-12(13(15)17-4-2)14(16)18-10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyJTWIKPGAVUDKDB-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.32
Rot. Bonds6

About 3-O-benzyl 1-O-ethyl 2-ethylpropanedioate

3-O-benzyl 1-O-ethyl 2-ethylpropanedioate (PubChem CID 57182542) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-O-benzyl 1-O-ethyl 2-ethylpropanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
PubChem CID57182542
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O4/c1-3-12(13(15)17-4-2)14(16)18-10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyJTWIKPGAVUDKDB-UHFFFAOYSA-N
XLogP2.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate
CID 174418589
1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate
CID 174363846
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
benzyl 2-(2,3,4,5,6-pentahydroxybenzoyl)butanoate
CID 134268797
1-O-ethyl 3-O-[(2-phenylacetyl)amino] 2-ethylpropanedioate
CID 174491900
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
1-O-ethyl 3-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-ethylpropanedioate
CID 174482969
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-ethyl 2-ethylpropanedioate?
The IUPAC name of 3-O-benzyl 1-O-ethyl 2-ethylpropanedioate (CID 57182542) is 3-O-benzyl 1-O-ethyl 2-ethylpropanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-ethyl 2-ethylpropanedioate?
The canonical SMILES for 3-O-benzyl 1-O-ethyl 2-ethylpropanedioate is CCOC(=O)C(CC)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-ethyl 2-ethylpropanedioate?
The InChIKey is JTWIKPGAVUDKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-12(13(15)17-4-2)14(16)18-10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3.
What are the key properties of 3-O-benzyl 1-O-ethyl 2-ethylpropanedioate?
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate has a molecular weight of 250.29 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-ethyl 2-ethylpropanedioate is sourced from PubChem (CID 57182542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).