methyl 7a-methyl-7H-1-benzofuran-3-carboxylate

C11H12O3 — CID 146888484

IUPACmethyl 7a-methyl-7H-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1=COC2(C)CC=CC=C12
InChIInChI=1S/C11H12O3/c1-11-6-4-3-5-9(11)8(7-14-11)10(12)13-2/h3-5,7H,6H2,1-2H3
InChIKeyQPENADDOKBOSSE-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.72
Rot. Bonds1

About methyl 7a-methyl-7H-1-benzofuran-3-carboxylate

methyl 7a-methyl-7H-1-benzofuran-3-carboxylate (PubChem CID 146888484) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is methyl 7a-methyl-7H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 7a-methyl-7H-1-benzofuran-3-carboxylate
PubChem CID146888484
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Namemethyl 7a-methyl-7H-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1=COC2(C)CC=CC=C12
InChIInChI=1S/C11H12O3/c1-11-6-4-3-5-9(11)8(7-14-11)10(12)13-2/h3-5,7H,6H2,1-2H3
InChIKeyQPENADDOKBOSSE-UHFFFAOYSA-N
XLogP1.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Carbethoxy-2,5-dimethyl-5-isopropenyl-4,5-dihydrofuran
CID 13413057
Methyl 2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459708
methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459709
methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 134900409
methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 134972666
Methyl 5-ethyl-2,5-dimethyl-4-methylidenefuran-3-carboxylate
CID 135049676
Butyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate
CID 69369335
Ethyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate
CID 69369734
Methyl 2-[(1-hydroxycyclohexa-2,4-dien-1-yl)methyl]prop-2-enoate
CID 69372236
Formyl 2,4,7,7,7a-pentamethyl-1-benzofuran-6-carboxylate
CID 89029253
Methyl 7-ethenyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162731364
4,8,8-trimethyl-8aH-furo[3,4-f][1]benzofuran-5,7-dione
CID 177346141

Frequently Asked Questions

What is the IUPAC name of methyl 7a-methyl-7H-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 7a-methyl-7H-1-benzofuran-3-carboxylate (CID 146888484) is methyl 7a-methyl-7H-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 7a-methyl-7H-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 7a-methyl-7H-1-benzofuran-3-carboxylate is COC(=O)C1=COC2(C)CC=CC=C12.
What is the InChIKey of methyl 7a-methyl-7H-1-benzofuran-3-carboxylate?
The InChIKey is QPENADDOKBOSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-11-6-4-3-5-9(11)8(7-14-11)10(12)13-2/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 7a-methyl-7H-1-benzofuran-3-carboxylate?
methyl 7a-methyl-7H-1-benzofuran-3-carboxylate has a molecular weight of 192.21 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7a-methyl-7H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 146888484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).