methyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate

C13H20O3 — CID 11644262

IUPACmethyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
SMILESCCC1CC2CC(C)CC(C(=O)OC)=C2O1
InChIInChI=1S/C13H20O3/c1-4-10-7-9-5-8(2)6-11(12(9)16-10)13(14)15-3/h8-10H,4-7H2,1-3H3
InChIKeySBLUOHDOPCCSMV-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.66
Rot. Bonds2

About methyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate

methyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate (PubChem CID 11644262) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
PubChem CID11644262
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
SMILESCCC1CC2CC(C)CC(C(=O)OC)=C2O1
InChIInChI=1S/C13H20O3/c1-4-10-7-9-5-8(2)6-11(12(9)16-10)13(14)15-3/h8-10H,4-7H2,1-3H3
InChIKeySBLUOHDOPCCSMV-UHFFFAOYSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Sedanolide
CID 5018391
1,3-Isobenzofurandione, tetrahydro-5-methyl-
CID 118131
1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Neocnidilide
CID 3083857
Dehydronepetalactone
CID 528332
Sedanolide, (3S,3aS)-
CID 12315453
3-(2-Methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3h)-one
CID 111213
3-Ethyl-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one
CID 44294225
(5S,S)-5-methyl-3-(5-methylheptyl)furan-2(5H)-one
CID 16089942
(5S,S)-5-methyl-3-(6-methyloctyl)furan-2(5H)-one
CID 16090230
(5S,S)-5-methyl-3-(7-methylnonyl)furan-2(5H)-one
CID 16090231
3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 5315566

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate (CID 11644262) is methyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate is CCC1CC2CC(C)CC(C(=O)OC)=C2O1.
What is the InChIKey of methyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The InChIKey is SBLUOHDOPCCSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-10-7-9-5-8(2)6-11(12(9)16-10)13(14)15-3/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
methyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 11644262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).