3-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]prop-2-enoic acid

C12H14O5 — CID 171136658

IUPAC3-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)c1ccc(C=CC(=O)O)o1
InChIInChI=1S/C12H14O5/c1-12(2,3)17-11(15)9-6-4-8(16-9)5-7-10(13)14/h4-7H,1-3H3,(H,13,14)
InChIKeyWEFUGDFHMSUHQT-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.33
Rot. Bonds3

About 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]prop-2-enoic acid

3-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]prop-2-enoic acid (PubChem CID 171136658) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]prop-2-enoic acid
PubChem CID171136658
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name3-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)c1ccc(C=CC(=O)O)o1
InChIInChI=1S/C12H14O5/c1-12(2,3)17-11(15)9-6-4-8(16-9)5-7-10(13)14/h4-7H,1-3H3,(H,13,14)
InChIKeyWEFUGDFHMSUHQT-UHFFFAOYSA-N
XLogP2.33
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid
CID 2063488
tert-butyl 5-bromofuran-2-carboxylate
CID 18788676
(E)-3-(5-methoxyfuran-2-yl)prop-2-enoic acid
CID 130334856
5-[(E)-3,3-dimethylbut-1-enyl]furan-2-carboxylic acid
CID 87075699
(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
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 169461032
5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylic acid
CID 14929374
1-[5-[(E)-2-(5-acetylfuran-2-yl)ethenyl]furan-2-yl]ethanone
CID 2306820
3-[5-(4-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 776100
4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid
CID 171146640
(E)-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 836337

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]prop-2-enoic acid (CID 171136658) is 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]prop-2-enoic acid is CC(C)(C)OC(=O)c1ccc(C=CC(=O)O)o1.
What is the InChIKey of 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]prop-2-enoic acid?
The InChIKey is WEFUGDFHMSUHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-12(2,3)17-11(15)9-6-4-8(16-9)5-7-10(13)14/h4-7H,1-3H3,(H,13,14).
What are the key properties of 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]prop-2-enoic acid?
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]prop-2-enoic acid has a molecular weight of 238.24 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 171136658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).