ethyl formate;5-methyl-1-benzofuran

C12H14O3 — CID 174830176

IUPACethyl formate;5-methyl-1-benzofuran
SMILESCCOC=O.Cc1ccc2occc2c1
InChIInChI=1S/C9H8O.C3H6O2/c1-7-2-3-9-8(6-7)4-5-10-9;1-2-5-3-4/h2-6H,1H3;3H,2H2,1H3
InChIKeyHEWMBKFOBHEGBT-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.92
Rot. Bonds2

About ethyl formate;5-methyl-1-benzofuran

ethyl formate;5-methyl-1-benzofuran (PubChem CID 174830176) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl formate;5-methyl-1-benzofuran.

Molecular Properties

Compound Nameethyl formate;5-methyl-1-benzofuran
PubChem CID174830176
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameethyl formate;5-methyl-1-benzofuran
SMILESCCOC=O.Cc1ccc2occc2c1
InChIInChI=1S/C9H8O.C3H6O2/c1-7-2-3-9-8(6-7)4-5-10-9;1-2-5-3-4/h2-6H,1H3;3H,2H2,1H3
InChIKeyHEWMBKFOBHEGBT-UHFFFAOYSA-N
XLogP2.92
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-methyl-1-benzofuran;propane
CID 145107108
1-benzofuran-6-ol;ethyl formate
CID 159583080
5-methyl-1-benzofuran;6-methyl-1-benzofuran
CID 159816062
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate
CID 174645467
1-benzofuran-5-yl(triethyl)silane
CID 166440885
1-(3,4-diethyl-2,5-dihydropyrrol-1-yl)-3-methoxypropan-1-one;5-methyl-1-benzofuran
CID 142437271
acetaldehyde;2,2-dimethylbutane;ethane;4-ethylpyridine;formaldehyde;5-methyl-1-benzofuran;pentane
CID 143812727
[6-(diethylamino)-1-benzofuran-5-yl] formate
CID 175672799
ethyl 2-(1-benzofuran-5-ylmethylcarbamoylamino)acetate
CID 67258307
3-(1-benzofuran-5-yl)-2-methylpropanal
CID 83829075
5-ethyl-6-methyl-1-benzofuran
CID 143804380
ethyl 3-(1-benzofuran-5-yl)-6-oxo-1H-pyridazine-5-carboxylate
CID 71123831

Frequently Asked Questions

What is the IUPAC name of ethyl formate;5-methyl-1-benzofuran?
The IUPAC name of ethyl formate;5-methyl-1-benzofuran (CID 174830176) is ethyl formate;5-methyl-1-benzofuran.
What is the SMILES notation for ethyl formate;5-methyl-1-benzofuran?
The canonical SMILES for ethyl formate;5-methyl-1-benzofuran is CCOC=O.Cc1ccc2occc2c1.
What is the InChIKey of ethyl formate;5-methyl-1-benzofuran?
The InChIKey is HEWMBKFOBHEGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C3H6O2/c1-7-2-3-9-8(6-7)4-5-10-9;1-2-5-3-4/h2-6H,1H3;3H,2H2,1H3.
What are the key properties of ethyl formate;5-methyl-1-benzofuran?
ethyl formate;5-methyl-1-benzofuran has a molecular weight of 206.24 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;5-methyl-1-benzofuran is sourced from PubChem (CID 174830176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).