ethyl (2-methyl-3-oxo-1,2-dihydroinden-4-yl) carbonate

C13H14O4 — CID 22173381

IUPACethyl (2-methyl-3-oxo-1,2-dihydroinden-4-yl) carbonate
SMILESCCOC(=O)Oc1cccc2c1C(=O)C(C)C2
InChIInChI=1S/C13H14O4/c1-3-16-13(15)17-10-6-4-5-9-7-8(2)12(14)11(9)10/h4-6,8H,3,7H2,1-2H3
InChIKeyYFQQWUHGQJKBJD-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.60
Rot. Bonds2

About ethyl (2-methyl-3-oxo-1,2-dihydroinden-4-yl) carbonate

ethyl (2-methyl-3-oxo-1,2-dihydroinden-4-yl) carbonate (PubChem CID 22173381) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl (2-methyl-3-oxo-1,2-dihydroinden-4-yl) carbonate.

Molecular Properties

Compound Nameethyl (2-methyl-3-oxo-1,2-dihydroinden-4-yl) carbonate
PubChem CID22173381
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameethyl (2-methyl-3-oxo-1,2-dihydroinden-4-yl) carbonate
SMILESCCOC(=O)Oc1cccc2c1C(=O)C(C)C2
InChIInChI=1S/C13H14O4/c1-3-16-13(15)17-10-6-4-5-9-7-8(2)12(14)11(9)10/h4-6,8H,3,7H2,1-2H3
InChIKeyYFQQWUHGQJKBJD-UHFFFAOYSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.60
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 (2-methyl-3-oxo-1,2-dihydroinden-4-yl) carbonate?
The IUPAC name of ethyl (2-methyl-3-oxo-1,2-dihydroinden-4-yl) carbonate (CID 22173381) is ethyl (2-methyl-3-oxo-1,2-dihydroinden-4-yl) carbonate.
What is the SMILES notation for ethyl (2-methyl-3-oxo-1,2-dihydroinden-4-yl) carbonate?
The canonical SMILES for ethyl (2-methyl-3-oxo-1,2-dihydroinden-4-yl) carbonate is CCOC(=O)Oc1cccc2c1C(=O)C(C)C2.
What is the InChIKey of ethyl (2-methyl-3-oxo-1,2-dihydroinden-4-yl) carbonate?
The InChIKey is YFQQWUHGQJKBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-16-13(15)17-10-6-4-5-9-7-8(2)12(14)11(9)10/h4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl (2-methyl-3-oxo-1,2-dihydroinden-4-yl) carbonate?
ethyl (2-methyl-3-oxo-1,2-dihydroinden-4-yl) carbonate has a molecular weight of 234.25 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2-methyl-3-oxo-1,2-dihydroinden-4-yl) carbonate is sourced from PubChem (CID 22173381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).