3-(5-methylfuran-2-yl)cyclohexene-1-carboxylic acid

C12H14O3 — CID 122401965

IUPAC3-(5-methylfuran-2-yl)cyclohexene-1-carboxylic acid
SMILESCc1ccc(C2C=C(C(=O)O)CCC2)o1
InChIInChI=1S/C12H14O3/c1-8-5-6-11(15-8)9-3-2-4-10(7-9)12(13)14/h5-7,9H,2-4H2,1H3,(H,13,14)
InChIKeyGBIDSWAYMGJULI-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.87
Rot. Bonds2

About 3-(5-methylfuran-2-yl)cyclohexene-1-carboxylic acid

3-(5-methylfuran-2-yl)cyclohexene-1-carboxylic acid (PubChem CID 122401965) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)cyclohexene-1-carboxylic acid
PubChem CID122401965
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-(5-methylfuran-2-yl)cyclohexene-1-carboxylic acid
SMILESCc1ccc(C2C=C(C(=O)O)CCC2)o1
InChIInChI=1S/C12H14O3/c1-8-5-6-11(15-8)9-3-2-4-10(7-9)12(13)14/h5-7,9H,2-4H2,1H3,(H,13,14)
InChIKeyGBIDSWAYMGJULI-UHFFFAOYSA-N
XLogP2.87
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-ethylcyclohexene-1-carboxylic acid
CID 159993912
3-methylcyclopentene-1-carboxylic acid
CID 12779737
bis[2-(5-methylfuran-2-yl)pyrrolidin-1-yl] oxalate
CID 66856340
(2R,4R)-4-(5-methylfuran-2-yl)-1,3-thiazolidine-2-carboxylic acid
CID 93020096
(4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid
CID 100987288
(3S,4R)-4-(5-methylfuran-2-yl)pyrrolidine-3-carboxylic acid
CID 129369635
4-[2-(5-methylfuran-2-yl)azepan-1-yl]butan-1-ol
CID 111436491
2-[1-[(5-methylfuran-2-yl)methyl]piperidin-2-yl]acetic acid
CID 54899724
(2S,3S)-2-(5-methylfuran-2-yl)-5-oxooxolane-3-carboxylic acid
CID 97034978
3-(5-methylfuran-2-yl)piperazine-2-carboxylic acid
CID 116829420
2-(5-methylfuran-2-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094622
5-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
CID 122048062

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)cyclohexene-1-carboxylic acid?
The IUPAC name of 3-(5-methylfuran-2-yl)cyclohexene-1-carboxylic acid (CID 122401965) is 3-(5-methylfuran-2-yl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for 3-(5-methylfuran-2-yl)cyclohexene-1-carboxylic acid?
The canonical SMILES for 3-(5-methylfuran-2-yl)cyclohexene-1-carboxylic acid is Cc1ccc(C2C=C(C(=O)O)CCC2)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)cyclohexene-1-carboxylic acid?
The InChIKey is GBIDSWAYMGJULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8-5-6-11(15-8)9-3-2-4-10(7-9)12(13)14/h5-7,9H,2-4H2,1H3,(H,13,14).
What are the key properties of 3-(5-methylfuran-2-yl)cyclohexene-1-carboxylic acid?
3-(5-methylfuran-2-yl)cyclohexene-1-carboxylic acid has a molecular weight of 206.24 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 122401965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).