ethyl (3-methyl-4-propyl-1-benzofuran-5-yl) carbonate

C15H18O4 — CID 19853158

IUPACethyl (3-methyl-4-propyl-1-benzofuran-5-yl) carbonate
SMILESCCCc1c(OC(=O)OCC)ccc2occ(C)c12
InChIInChI=1S/C15H18O4/c1-4-6-11-12(19-15(16)17-5-2)7-8-13-14(11)10(3)9-18-13/h7-9H,4-6H2,1-3H3
InChIKeyQKBDOPZBPUVVFI-UHFFFAOYSA-N
MW262.31 g/mol
LogP4.23
Rot. Bonds4

About ethyl (3-methyl-4-propyl-1-benzofuran-5-yl) carbonate

ethyl (3-methyl-4-propyl-1-benzofuran-5-yl) carbonate (PubChem CID 19853158) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl (3-methyl-4-propyl-1-benzofuran-5-yl) carbonate.

Molecular Properties

Compound Nameethyl (3-methyl-4-propyl-1-benzofuran-5-yl) carbonate
PubChem CID19853158
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl (3-methyl-4-propyl-1-benzofuran-5-yl) carbonate
SMILESCCCc1c(OC(=O)OCC)ccc2occ(C)c12
InChIInChI=1S/C15H18O4/c1-4-6-11-12(19-15(16)17-5-2)7-8-13-14(11)10(3)9-18-13/h7-9H,4-6H2,1-3H3
InChIKeyQKBDOPZBPUVVFI-UHFFFAOYSA-N
XLogP4.23
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3-methyl-4-propyl-1-benzofuran-5-yl) carbonate?
The IUPAC name of ethyl (3-methyl-4-propyl-1-benzofuran-5-yl) carbonate (CID 19853158) is ethyl (3-methyl-4-propyl-1-benzofuran-5-yl) carbonate.
What is the SMILES notation for ethyl (3-methyl-4-propyl-1-benzofuran-5-yl) carbonate?
The canonical SMILES for ethyl (3-methyl-4-propyl-1-benzofuran-5-yl) carbonate is CCCc1c(OC(=O)OCC)ccc2occ(C)c12.
What is the InChIKey of ethyl (3-methyl-4-propyl-1-benzofuran-5-yl) carbonate?
The InChIKey is QKBDOPZBPUVVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-6-11-12(19-15(16)17-5-2)7-8-13-14(11)10(3)9-18-13/h7-9H,4-6H2,1-3H3.
What are the key properties of ethyl (3-methyl-4-propyl-1-benzofuran-5-yl) carbonate?
ethyl (3-methyl-4-propyl-1-benzofuran-5-yl) carbonate has a molecular weight of 262.31 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3-methyl-4-propyl-1-benzofuran-5-yl) carbonate is sourced from PubChem (CID 19853158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).