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

C12H18O3 — CID 11148504

IUPACmethyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
SMILESCOC(=O)C1=C2OC(C)CC2CC(C)C1
InChIInChI=1S/C12H18O3/c1-7-4-9-6-8(2)15-11(9)10(5-7)12(13)14-3/h7-9H,4-6H2,1-3H3
InChIKeyGNKBKMYAPKMBMQ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.27
Rot. Bonds1

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

methyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate (PubChem CID 11148504) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
PubChem CID11148504
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
SMILESCOC(=O)C1=C2OC(C)CC2CC(C)C1
InChIInChI=1S/C12H18O3/c1-7-4-9-6-8(2)15-11(9)10(5-7)12(13)14-3/h7-9H,4-6H2,1-3H3
InChIKeyGNKBKMYAPKMBMQ-UHFFFAOYSA-N
XLogP2.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2,5-dimethyl-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 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate (CID 11148504) is methyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate is COC(=O)C1=C2OC(C)CC2CC(C)C1.
What is the InChIKey of methyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The InChIKey is GNKBKMYAPKMBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-7-4-9-6-8(2)15-11(9)10(5-7)12(13)14-3/h7-9H,4-6H2,1-3H3.
What are the key properties of methyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
methyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 11148504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).