3-[(2R)-2-methyl-5-oxo-4-pent-4-enylfuran-2-yl]propanoic acid

C13H18O4 — CID 11172456

IUPAC3-[(2R)-2-methyl-5-oxo-4-pent-4-enylfuran-2-yl]propanoic acid
SMILESC=CCCCC1=C[C@@](C)(CCC(=O)O)OC1=O
InChIInChI=1S/C13H18O4/c1-3-4-5-6-10-9-13(2,17-12(10)16)8-7-11(14)15/h3,9H,1,4-8H2,2H3,(H,14,15)/t13-/m1/s1
InChIKeyYCAHDJIBBNWXHM-CYBMUJFWSA-N
MW238.28 g/mol
LogP2.45
Rot. Bonds7

About 3-[(2R)-2-methyl-5-oxo-4-pent-4-enylfuran-2-yl]propanoic acid

3-[(2R)-2-methyl-5-oxo-4-pent-4-enylfuran-2-yl]propanoic acid (PubChem CID 11172456) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-[(2R)-2-methyl-5-oxo-4-pent-4-enylfuran-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-2-methyl-5-oxo-4-pent-4-enylfuran-2-yl]propanoic acid
PubChem CID11172456
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-[(2R)-2-methyl-5-oxo-4-pent-4-enylfuran-2-yl]propanoic acid
SMILESC=CCCCC1=C[C@@](C)(CCC(=O)O)OC1=O
InChIInChI=1S/C13H18O4/c1-3-4-5-6-10-9-13(2,17-12(10)16)8-7-11(14)15/h3,9H,1,4-8H2,2H3,(H,14,15)/t13-/m1/s1
InChIKeyYCAHDJIBBNWXHM-CYBMUJFWSA-N
XLogP2.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Vertinolide
CID 54687856
(+/-)-Vertinolide
CID 54686508
3-Butyl-5,5-dimethylfuran-2-one
CID 10535113
1-Cyclopentene-1-carboxylic acid, 3-methyl-, 1,1-dimethylethyl ester
CID 11275400
5-Isopropenyl-3-carboxy-2,5-dimethyl-4,5-dihydrofuran
CID 85664307
1-O-tert-butyl 2-O-ethyl (1R)-cyclopent-2-ene-1,2-dicarboxylate
CID 135053852
2-O-tert-butyl 1-O-ethyl (1R)-cyclopent-2-ene-1,2-dicarboxylate
CID 135057027
(+)-Vertinolide
CID 92529307
Tert-butyl 5-(hydroxymethyl)cyclopentene-1-carboxylate
CID 10943457
Tert-butyl cyclopentene-1-carboxylate
CID 10953929
1-[(E)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]cyclopentane-1-carboxylic acid
CID 20755378
(E)-4-hexanoyloxy-3,4-dimethylpent-2-enoic acid
CID 21291072

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-methyl-5-oxo-4-pent-4-enylfuran-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-2-methyl-5-oxo-4-pent-4-enylfuran-2-yl]propanoic acid (CID 11172456) is 3-[(2R)-2-methyl-5-oxo-4-pent-4-enylfuran-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-2-methyl-5-oxo-4-pent-4-enylfuran-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-2-methyl-5-oxo-4-pent-4-enylfuran-2-yl]propanoic acid is C=CCCCC1=C[C@@](C)(CCC(=O)O)OC1=O.
What is the InChIKey of 3-[(2R)-2-methyl-5-oxo-4-pent-4-enylfuran-2-yl]propanoic acid?
The InChIKey is YCAHDJIBBNWXHM-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-4-5-6-10-9-13(2,17-12(10)16)8-7-11(14)15/h3,9H,1,4-8H2,2H3,(H,14,15)/t13-/m1/s1.
What are the key properties of 3-[(2R)-2-methyl-5-oxo-4-pent-4-enylfuran-2-yl]propanoic acid?
3-[(2R)-2-methyl-5-oxo-4-pent-4-enylfuran-2-yl]propanoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-methyl-5-oxo-4-pent-4-enylfuran-2-yl]propanoic acid is sourced from PubChem (CID 11172456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).