1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate

C14H16O7 — CID 71345343

IUPAC1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
SMILESO=C(CO)OCOC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C14H16O7/c15-8-14(18)21-10-20-13(17)7-6-12(16)19-9-11-4-2-1-3-5-11/h1-5,15H,6-10H2
InChIKeyATBOKLMNOSIFDD-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.55
Rot. Bonds8

About 1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate

1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate (PubChem CID 71345343) has the molecular formula C14H16O7 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
PubChem CID71345343
Molecular FormulaC14H16O7
Molecular Weight296.28 g/mol
Exact Mass296.09
IUPAC Name1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
SMILESO=C(CO)OCOC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C14H16O7/c15-8-14(18)21-10-20-13(17)7-6-12(16)19-9-11-4-2-1-3-5-11/h1-5,15H,6-10H2
InChIKeyATBOKLMNOSIFDD-UHFFFAOYSA-N
XLogP0.55
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 4-oxoheptanedioate
CID 14639376
4-O-amino 1-O-benzyl butanedioate
CID 54013080
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517
benzyl 5-hydroxypentanoate
CID 19788674
azane;benzyl 3-phenylpropanoate
CID 175136325
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302
benzyl 5-chloro-4-oxopentanoate
CID 150288604
1-O-benzyl 4-O-carbonochloridoyl butanedioate
CID 151626618
benzyl 4-phenylbutanoate
CID 11961623
CID 173397882
CID 173397882
benzyl 4-oxoheptanoate
CID 172815327
benzyl 4-(methylideneamino)-4-oxobutanoate
CID 145216142

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate?
The IUPAC name of 1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate (CID 71345343) is 1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate is O=C(CO)OCOC(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate?
The InChIKey is ATBOKLMNOSIFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O7/c15-8-14(18)21-10-20-13(17)7-6-12(16)19-9-11-4-2-1-3-5-11/h1-5,15H,6-10H2.
What are the key properties of 1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate?
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate has a molecular weight of 296.28 g/mol, XLogP of 0.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate is sourced from PubChem (CID 71345343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).