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

C11H16O3 — CID 10584043

IUPACmethyl 7a-methyl-4,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1=C2CCCCC2(C)OC1
InChIInChI=1S/C11H16O3/c1-11-6-4-3-5-9(11)8(7-14-11)10(12)13-2/h3-7H2,1-2H3
InChIKeyAVLGXZSPXDKELK-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.82
Rot. Bonds1

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

methyl 7a-methyl-4,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate (PubChem CID 10584043) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 7a-methyl-4,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 7a-methyl-4,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate
PubChem CID10584043
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 7a-methyl-4,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1=C2CCCCC2(C)OC1
InChIInChI=1S/C11H16O3/c1-11-6-4-3-5-9(11)8(7-14-11)10(12)13-2/h3-7H2,1-2H3
InChIKeyAVLGXZSPXDKELK-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Menthalactone
CID 94349
(-)-Mintlactone
CID 642875
Isomintlactone
CID 642876
Mintlactone, (+)-
CID 10986613
Isomintlactone,(-)-
CID 11052015
Methyl 3-methyl-2-oxo-1-oxaspiro(4.5)dec-3-ene-4-carboxylate
CID 596948
2-Carboethoxy-3-methyl-4,4-pentamethylene-2-buten-4-olide
CID 12336144
3-Acetyl-4-methyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 12359594
Ethyl 2-(3,4-diethyl-1-oxaspiro[4.5]dec-3-en-2-yl)acetate
CID 10956898
5,6-Dimethylspiro[4,7-dihydro-2-benzofuran-3,1'-cyclohexane]-1-one
CID 134859469
trans-Menthone lactone
CID 91748556
3,4-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one
CID 12581451

Frequently Asked Questions

What is the IUPAC name of methyl 7a-methyl-4,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 7a-methyl-4,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate (CID 10584043) is methyl 7a-methyl-4,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 7a-methyl-4,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 7a-methyl-4,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate is COC(=O)C1=C2CCCCC2(C)OC1.
What is the InChIKey of methyl 7a-methyl-4,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate?
The InChIKey is AVLGXZSPXDKELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11-6-4-3-5-9(11)8(7-14-11)10(12)13-2/h3-7H2,1-2H3.
What are the key properties of methyl 7a-methyl-4,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate?
methyl 7a-methyl-4,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7a-methyl-4,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 10584043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).