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

C11H16O3 — CID 11499378

IUPACmethyl 5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
SMILESCOC(=O)C1=C2OCCC2CC(C)C1
InChIInChI=1S/C11H16O3/c1-7-5-8-3-4-14-10(8)9(6-7)11(12)13-2/h7-8H,3-6H2,1-2H3
InChIKeyKXUKTUKRGDSCRD-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.88
Rot. Bonds1

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

methyl 5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate (PubChem CID 11499378) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
PubChem CID11499378
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
SMILESCOC(=O)C1=C2OCCC2CC(C)C1
InChIInChI=1S/C11H16O3/c1-7-5-8-3-4-14-10(8)9(6-7)11(12)13-2/h7-8H,3-6H2,1-2H3
InChIKeyKXUKTUKRGDSCRD-UHFFFAOYSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate (CID 11499378) is methyl 5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate is COC(=O)C1=C2OCCC2CC(C)C1.
What is the InChIKey of methyl 5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
The InChIKey is KXUKTUKRGDSCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-5-8-3-4-14-10(8)9(6-7)11(12)13-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate?
methyl 5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 11499378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).