ethane;3-ethyl-3H-1-benzofuran-2-one

C12H16O2 — CID 91217558

IUPACethane;3-ethyl-3H-1-benzofuran-2-one
SMILESCC.CCC1C(=O)Oc2ccccc21
InChIInChI=1S/C10H10O2.C2H6/c1-2-7-8-5-3-4-6-9(8)12-10(7)11;1-2/h3-7H,2H2,1H3;1-2H3
InChIKeyYLHQQQWYVXAKOD-UHFFFAOYSA-N
MW192.26 g/mol
LogP3.13
Rot. Bonds1

About ethane;3-ethyl-3H-1-benzofuran-2-one

ethane;3-ethyl-3H-1-benzofuran-2-one (PubChem CID 91217558) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is ethane;3-ethyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Nameethane;3-ethyl-3H-1-benzofuran-2-one
PubChem CID91217558
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Nameethane;3-ethyl-3H-1-benzofuran-2-one
SMILESCC.CCC1C(=O)Oc2ccccc21
InChIInChI=1S/C10H10O2.C2H6/c1-2-7-8-5-3-4-6-9(8)12-10(7)11;1-2/h3-7H,2H2,1H3;1-2H3
InChIKeyYLHQQQWYVXAKOD-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-3H-1-benzofuran-2-one?
The IUPAC name of ethane;3-ethyl-3H-1-benzofuran-2-one (CID 91217558) is ethane;3-ethyl-3H-1-benzofuran-2-one.
What is the SMILES notation for ethane;3-ethyl-3H-1-benzofuran-2-one?
The canonical SMILES for ethane;3-ethyl-3H-1-benzofuran-2-one is CC.CCC1C(=O)Oc2ccccc21.
What is the InChIKey of ethane;3-ethyl-3H-1-benzofuran-2-one?
The InChIKey is YLHQQQWYVXAKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C2H6/c1-2-7-8-5-3-4-6-9(8)12-10(7)11;1-2/h3-7H,2H2,1H3;1-2H3.
What are the key properties of ethane;3-ethyl-3H-1-benzofuran-2-one?
ethane;3-ethyl-3H-1-benzofuran-2-one has a molecular weight of 192.26 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 91217558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).