4-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid

C10H12O3 — CID 82409161

IUPAC4-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid
SMILESCC1CCCc2oc(C(=O)O)cc21
InChIInChI=1S/C10H12O3/c1-6-3-2-4-8-7(6)5-9(13-8)10(11)12/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyXFAJTIYFGKOOFV-UHFFFAOYSA-N
MW180.20 g/mol
LogP2.42
Rot. Bonds1

About 4-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid

4-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid (PubChem CID 82409161) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 4-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid
PubChem CID82409161
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name4-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid
SMILESCC1CCCc2oc(C(=O)O)cc21
InChIInChI=1S/C10H12O3/c1-6-3-2-4-8-7(6)5-9(13-8)10(11)12/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyXFAJTIYFGKOOFV-UHFFFAOYSA-N
XLogP2.42
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran
CID 123540152
4,6-dihydrothieno[3,4-b]furan-2-carboxylic acid
CID 84765754
2,2-dimethyl-3-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117368524
1-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 58246462
5-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 168737750
lithium;hydride;6-methyl-5,7-dihydro-4H-furo[2,3-c]pyridine-2-carboxylic acid
CID 173173809
2,4-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
CID 141469866
4-methylcycloheptene-1-carboxylic acid
CID 174263843
4-bromo-5-[cyclobutyl(methyl)amino]furan-2-carboxylic acid
CID 164646538
3-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazole-5-carboxylic acid
CID 117394175
7-amino-3-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 84663204
bis(3-methyl-2-(2-methylprop-1-enyl)cyclohexene-1-carboxylic acid);zinc
CID 164850578

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid (CID 82409161) is 4-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid is CC1CCCc2oc(C(=O)O)cc21.
What is the InChIKey of 4-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid?
The InChIKey is XFAJTIYFGKOOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-3-2-4-8-7(6)5-9(13-8)10(11)12/h5-6H,2-4H2,1H3,(H,11,12).
What are the key properties of 4-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid?
4-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid has a molecular weight of 180.20 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 82409161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).