3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid

C9H10O3 — CID 53401722

IUPAC3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)oc1C
InChIInChI=1S/C9H10O3/c1-6-5-8(12-7(6)2)3-4-9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKeyVZSIVARMUCXBMB-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.99
Rot. Bonds2

About 3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid

3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid (PubChem CID 53401722) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid
PubChem CID53401722
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)oc1C
InChIInChI=1S/C9H10O3/c1-6-5-8(12-7(6)2)3-4-9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKeyVZSIVARMUCXBMB-UHFFFAOYSA-N
XLogP1.99
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoic acid
CID 53405830
(E)-3-[4,5-bis(4-methylphenyl)furan-2-yl]prop-2-enoic acid
CID 155202332
2,3-dimethyl-5-(2-methylprop-1-enyl)furan
CID 101499569
(E)-3-[4-[(4,5-dimethylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 86782516
3-(3-chloro-1,2-oxazol-5-yl)prop-2-enoic acid
CID 54306961
(E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid
CID 2063488
(E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid
CID 118350130
(E)-3-(5-methoxyfuran-2-yl)prop-2-enoic acid
CID 130334856
(E)-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid
CID 781342
3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid
CID 781341
(E)-3-(2-methylfuran-3-yl)prop-2-enoic acid
CID 12735591
(E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid
CID 102537215

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid (CID 53401722) is 3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid is Cc1cc(C=CC(=O)O)oc1C.
What is the InChIKey of 3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid?
The InChIKey is VZSIVARMUCXBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6-5-8(12-7(6)2)3-4-9(10)11/h3-5H,1-2H3,(H,10,11).
What are the key properties of 3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid?
3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid has a molecular weight of 166.18 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylfuran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 53401722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).