2-(2-formyloxyethyl)but-3-enoic acid

C7H10O4 — CID 174779004

IUPAC2-(2-formyloxyethyl)but-3-enoic acid
SMILESC=CC(CCOC=O)C(=O)O
InChIInChI=1S/C7H10O4/c1-2-6(7(9)10)3-4-11-5-8/h2,5-6H,1,3-4H2,(H,9,10)
InChIKeyLBSTTYSLJFDMOL-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.44
Rot. Bonds6

About 2-(2-formyloxyethyl)but-3-enoic acid

2-(2-formyloxyethyl)but-3-enoic acid (PubChem CID 174779004) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 2-(2-formyloxyethyl)but-3-enoic acid.

Molecular Properties

Compound Name2-(2-formyloxyethyl)but-3-enoic acid
PubChem CID174779004
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name2-(2-formyloxyethyl)but-3-enoic acid
SMILESC=CC(CCOC=O)C(=O)O
InChIInChI=1S/C7H10O4/c1-2-6(7(9)10)3-4-11-5-8/h2,5-6H,1,3-4H2,(H,9,10)
InChIKeyLBSTTYSLJFDMOL-UHFFFAOYSA-N
XLogP0.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-ethenylhex-5-enoic acid
CID 91757260
(2R)-2-ethenylhex-5-enoic acid
CID 91757207
3-methylpent-4-enyl formate
CID 54050128
2-ethenyl-6-methylheptanoic acid
CID 23167196
2-ethenyltetradecanedioic acid
CID 87751362
2-ethenyltridecanedioic acid
CID 87254012
4-(2-formyloxyethylperoxy)hex-5-enoic acid
CID 164750025
(2S)-2-amino-6-formyloxyhexanoic acid
CID 164706267
2-ethenyl-6-ethoxy-6-oxohexanoic acid
CID 88820425
(5-formyloxy-3-methylpentyl) formate
CID 91318391
3-oxopent-4-enyl formate
CID 21299965
2-ethenyl-8,8-dimethylnonanoic acid
CID 54149492

Frequently Asked Questions

What is the IUPAC name of 2-(2-formyloxyethyl)but-3-enoic acid?
The IUPAC name of 2-(2-formyloxyethyl)but-3-enoic acid (CID 174779004) is 2-(2-formyloxyethyl)but-3-enoic acid.
What is the SMILES notation for 2-(2-formyloxyethyl)but-3-enoic acid?
The canonical SMILES for 2-(2-formyloxyethyl)but-3-enoic acid is C=CC(CCOC=O)C(=O)O.
What is the InChIKey of 2-(2-formyloxyethyl)but-3-enoic acid?
The InChIKey is LBSTTYSLJFDMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-2-6(7(9)10)3-4-11-5-8/h2,5-6H,1,3-4H2,(H,9,10).
What are the key properties of 2-(2-formyloxyethyl)but-3-enoic acid?
2-(2-formyloxyethyl)but-3-enoic acid has a molecular weight of 158.15 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyloxyethyl)but-3-enoic acid is sourced from PubChem (CID 174779004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).