2-[1,2-di(prop-2-enoyloxy)ethyl]but-3-enoic acid

C12H14O6 — CID 87313274

IUPAC2-[1,2-di(prop-2-enoyloxy)ethyl]but-3-enoic acid
SMILESC=CC(=O)OCC(OC(=O)C=C)C(C=C)C(=O)O
InChIInChI=1S/C12H14O6/c1-4-8(12(15)16)9(18-11(14)6-3)7-17-10(13)5-2/h4-6,8-9H,1-3,7H2,(H,15,16)
InChIKeyIEERIFLDEHDJBP-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.70
Rot. Bonds8

About 2-[1,2-di(prop-2-enoyloxy)ethyl]but-3-enoic acid

2-[1,2-di(prop-2-enoyloxy)ethyl]but-3-enoic acid (PubChem CID 87313274) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-[1,2-di(prop-2-enoyloxy)ethyl]but-3-enoic acid.

Molecular Properties

Compound Name2-[1,2-di(prop-2-enoyloxy)ethyl]but-3-enoic acid
PubChem CID87313274
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name2-[1,2-di(prop-2-enoyloxy)ethyl]but-3-enoic acid
SMILESC=CC(=O)OCC(OC(=O)C=C)C(C=C)C(=O)O
InChIInChI=1S/C12H14O6/c1-4-8(12(15)16)9(18-11(14)6-3)7-17-10(13)5-2/h4-6,8-9H,1-3,7H2,(H,15,16)
InChIKeyIEERIFLDEHDJBP-UHFFFAOYSA-N
XLogP0.70
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5S)-6-hydroxy-2,3,4,5-tetra(prop-2-enoyloxy)hexyl] prop-2-enoate
CID 133126600
2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
2,2-bis(sulfanyl)ethyl prop-2-enoate
CID 150173166
3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid
CID 174714719
(2-hydroxy-2-sulfanylethyl) prop-2-enoate
CID 150473785
(4-hydroxy-2,3-dimethyl-4-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428957
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 139889526
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 121420632
4,5-di(prop-2-enoyloxy)pentyl prop-2-enoate
CID 58231919
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid
CID 91078384

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-di(prop-2-enoyloxy)ethyl]but-3-enoic acid?
The IUPAC name of 2-[1,2-di(prop-2-enoyloxy)ethyl]but-3-enoic acid (CID 87313274) is 2-[1,2-di(prop-2-enoyloxy)ethyl]but-3-enoic acid.
What is the SMILES notation for 2-[1,2-di(prop-2-enoyloxy)ethyl]but-3-enoic acid?
The canonical SMILES for 2-[1,2-di(prop-2-enoyloxy)ethyl]but-3-enoic acid is C=CC(=O)OCC(OC(=O)C=C)C(C=C)C(=O)O.
What is the InChIKey of 2-[1,2-di(prop-2-enoyloxy)ethyl]but-3-enoic acid?
The InChIKey is IEERIFLDEHDJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-4-8(12(15)16)9(18-11(14)6-3)7-17-10(13)5-2/h4-6,8-9H,1-3,7H2,(H,15,16).
What are the key properties of 2-[1,2-di(prop-2-enoyloxy)ethyl]but-3-enoic acid?
2-[1,2-di(prop-2-enoyloxy)ethyl]but-3-enoic acid has a molecular weight of 254.24 g/mol, XLogP of 0.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-di(prop-2-enoyloxy)ethyl]but-3-enoic acid is sourced from PubChem (CID 87313274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).