methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate

C10H12O3 — CID 12514934

IUPACmethyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)C1CCc2occc2C1
InChIInChI=1S/C10H12O3/c1-12-10(11)8-2-3-9-7(6-8)4-5-13-9/h4-5,8H,2-3,6H2,1H3
InChIKeyVHEHXTFEQHHSHJ-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.56
Rot. Bonds1

About methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate

methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate (PubChem CID 12514934) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate
PubChem CID12514934
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namemethyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)C1CCc2occc2C1
InChIInChI=1S/C10H12O3/c1-12-10(11)8-2-3-9-7(6-8)4-5-13-9/h4-5,8H,2-3,6H2,1H3
InChIKeyVHEHXTFEQHHSHJ-UHFFFAOYSA-N
XLogP1.56
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 54194488
methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate
CID 11310068
methyl (2R)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22882753
methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate
CID 83915744
methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 70230270
methyl 6-chlorosulfonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 142628771
methyl (6S)-2-amino-5,6,7,8-tetrahydroquinazoline-6-carboxylate
CID 99991123
dimethyl 5,6,7,8-tetrahydronaphthalene-1,7-dicarboxylate
CID 134459821
carbonic acid;methyl 3-methylidenecyclopentane-1-carboxylate
CID 70064692
methyl (3E)-3-ethylidene-4-oxocyclohexane-1-carboxylate
CID 165477777
methyl 2-acetamido-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
CID 11637431
methyl (6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
CID 86313336

Frequently Asked Questions

What is the IUPAC name of methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate (CID 12514934) is methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate is COC(=O)C1CCc2occc2C1.
What is the InChIKey of methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate?
The InChIKey is VHEHXTFEQHHSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-12-10(11)8-2-3-9-7(6-8)4-5-13-9/h4-5,8H,2-3,6H2,1H3.
What are the key properties of methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate?
methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate has a molecular weight of 180.20 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 12514934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).