methyl 3-[(2,5-dimethylbenzoyl)oxymethyl]furan-2-carboxylate

C16H16O5 — CID 55458733

IUPACmethyl 3-[(2,5-dimethylbenzoyl)oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1COC(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H16O5/c1-10-4-5-11(2)13(8-10)15(17)21-9-12-6-7-20-14(12)16(18)19-3/h4-8H,9H2,1-3H3
InChIKeyJTAKBGFPLKWRPI-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.04
Rot. Bonds4

About methyl 3-[(2,5-dimethylbenzoyl)oxymethyl]furan-2-carboxylate

methyl 3-[(2,5-dimethylbenzoyl)oxymethyl]furan-2-carboxylate (PubChem CID 55458733) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 3-[(2,5-dimethylbenzoyl)oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,5-dimethylbenzoyl)oxymethyl]furan-2-carboxylate
PubChem CID55458733
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Namemethyl 3-[(2,5-dimethylbenzoyl)oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1COC(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H16O5/c1-10-4-5-11(2)13(8-10)15(17)21-9-12-6-7-20-14(12)16(18)19-3/h4-8H,9H2,1-3H3
InChIKeyJTAKBGFPLKWRPI-UHFFFAOYSA-N
XLogP3.04
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,5-dimethylbenzoyl)oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(2,5-dimethylbenzoyl)oxymethyl]furan-2-carboxylate (CID 55458733) is methyl 3-[(2,5-dimethylbenzoyl)oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,5-dimethylbenzoyl)oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(2,5-dimethylbenzoyl)oxymethyl]furan-2-carboxylate is COC(=O)c1occc1COC(=O)c1cc(C)ccc1C.
What is the InChIKey of methyl 3-[(2,5-dimethylbenzoyl)oxymethyl]furan-2-carboxylate?
The InChIKey is JTAKBGFPLKWRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-10-4-5-11(2)13(8-10)15(17)21-9-12-6-7-20-14(12)16(18)19-3/h4-8H,9H2,1-3H3.
What are the key properties of methyl 3-[(2,5-dimethylbenzoyl)oxymethyl]furan-2-carboxylate?
methyl 3-[(2,5-dimethylbenzoyl)oxymethyl]furan-2-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,5-dimethylbenzoyl)oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 55458733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).