5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid

C7H8O8 — CID 88682902

IUPAC5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid
SMILESC=CCC(C(=O)O)C1(C(=O)O)OOOO1
InChIInChI=1S/C7H8O8/c1-2-3-4(5(8)9)7(6(10)11)12-14-15-13-7/h2,4H,1,3H2,(H,8,9)(H,10,11)
InChIKeyJQNNFFLBNUPYII-UHFFFAOYSA-N
MW220.13 g/mol
LogP-0.13
Rot. Bonds5

About 5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid

5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid (PubChem CID 88682902) has the molecular formula C7H8O8 and a molecular weight of 220.13 g/mol. Its IUPAC name is 5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid.

Molecular Properties

Compound Name5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid
PubChem CID88682902
Molecular FormulaC7H8O8
Molecular Weight220.13 g/mol
Exact Mass220.02
IUPAC Name5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid
SMILESC=CCC(C(=O)O)C1(C(=O)O)OOOO1
InChIInChI=1S/C7H8O8/c1-2-3-4(5(8)9)7(6(10)11)12-14-15-13-7/h2,4H,1,3H2,(H,8,9)(H,10,11)
InChIKeyJQNNFFLBNUPYII-UHFFFAOYSA-N
XLogP-0.13
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.13
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyloxolan-2-yl)pent-4-enoic acid
CID 70658478
2-hepta-1,6-dien-4-ylpropanedioic acid
CID 88756063
2-(2,4,5-trimethyl-1,3-dithiolan-2-yl)pent-4-enoic acid
CID 134101653
2-(1-hydroxyethenyl)pent-4-enoic acid
CID 173039321
2-chloropent-4-enoic acid
CID 20540306
2,5-dimethyloct-7-enoic acid
CID 155168749
(2S)-2-ethenylhex-5-enoic acid
CID 91757260
benzene;2-but-3-enylpropanedioic acid
CID 174917168
(2R)-2-ethenylhex-5-enoic acid
CID 91757207
2-azidopent-4-enoic acid
CID 77132005
2-nitrosopent-4-enoic acid
CID 57318320
3-aminohex-5-enoic acid
CID 22142027

Frequently Asked Questions

What is the IUPAC name of 5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid?
The IUPAC name of 5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid (CID 88682902) is 5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid.
What is the SMILES notation for 5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid?
The canonical SMILES for 5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid is C=CCC(C(=O)O)C1(C(=O)O)OOOO1.
What is the InChIKey of 5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid?
The InChIKey is JQNNFFLBNUPYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O8/c1-2-3-4(5(8)9)7(6(10)11)12-14-15-13-7/h2,4H,1,3H2,(H,8,9)(H,10,11).
What are the key properties of 5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid?
5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid has a molecular weight of 220.13 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid is sourced from PubChem (CID 88682902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).