diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate

C13H16O5 — CID 610139

IUPACdiethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(CO)cc(C(=O)OCC)c1
InChIInChI=1S/C13H16O5/c1-3-17-12(15)10-5-9(8-14)6-11(7-10)13(16)18-4-2/h5-7,14H,3-4,8H2,1-2H3
InChIKeyAMRPMZYDTZVKTP-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.53
Rot. Bonds5

About diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate

diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate (PubChem CID 610139) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate
PubChem CID610139
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namediethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(CO)cc(C(=O)OCC)c1
InChIInChI=1S/C13H16O5/c1-3-17-12(15)10-5-9(8-14)6-11(7-10)13(16)18-4-2/h5-7,14H,3-4,8H2,1-2H3
InChIKeyAMRPMZYDTZVKTP-UHFFFAOYSA-N
XLogP1.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Isophthalic Acid
CID 8496
Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Dimethyl isophthalate
CID 15088
Propyl Benzoate
CID 16846
3-Hexenyl benzoate, (3Z)-
CID 5367706
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
Isoamyl benzoate
CID 7193
3-Methylbenzoic acid
CID 7418
2-Ethylhexyl benzoate
CID 94310
1,3,5-Benzenetricarboxylic acid
CID 11138

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate (CID 610139) is diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate is CCOC(=O)c1cc(CO)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate?
The InChIKey is AMRPMZYDTZVKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-17-12(15)10-5-9(8-14)6-11(7-10)13(16)18-4-2/h5-7,14H,3-4,8H2,1-2H3.
What are the key properties of diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate?
diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 610139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).