4-O-benzyl 1-O-methyl butanedioate

C12H14O4 — CID 528264

IUPAC4-O-benzyl 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C12H14O4/c1-15-11(13)7-8-12(14)16-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyMUXGHJRHNFYSBX-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.68
Rot. Bonds5

About 4-O-benzyl 1-O-methyl butanedioate

4-O-benzyl 1-O-methyl butanedioate (PubChem CID 528264) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-O-benzyl 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-methyl butanedioate
PubChem CID528264
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4-O-benzyl 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C12H14O4/c1-15-11(13)7-8-12(14)16-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyMUXGHJRHNFYSBX-UHFFFAOYSA-N
XLogP1.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-methyl butanedioate?
The IUPAC name of 4-O-benzyl 1-O-methyl butanedioate (CID 528264) is 4-O-benzyl 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-methyl butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-methyl butanedioate is COC(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-methyl butanedioate?
The InChIKey is MUXGHJRHNFYSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-15-11(13)7-8-12(14)16-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of 4-O-benzyl 1-O-methyl butanedioate?
4-O-benzyl 1-O-methyl butanedioate has a molecular weight of 222.24 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-methyl butanedioate is sourced from PubChem (CID 528264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).