[2-(hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate

C13H16O6 — CID 58667461

IUPAC[2-(hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate
SMILESC=CC(=O)OCC(CO)(COC(=O)C=C)C(=O)C=C
InChIInChI=1S/C13H16O6/c1-4-10(15)13(7-14,8-18-11(16)5-2)9-19-12(17)6-3/h4-6,14H,1-3,7-9H2
InChIKeyCFUTUHHBHMVZCY-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.18
Rot. Bonds9

About [2-(hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate

[2-(hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate (PubChem CID 58667461) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate
PubChem CID58667461
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name[2-(hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate
SMILESC=CC(=O)OCC(CO)(COC(=O)C=C)C(=O)C=C
InChIInChI=1S/C13H16O6/c1-4-10(15)13(7-14,8-18-11(16)5-2)9-19-12(17)6-3/h4-6,14H,1-3,7-9H2
InChIKeyCFUTUHHBHMVZCY-UHFFFAOYSA-N
XLogP0.18
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate with MolForge

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Related Compounds

2,2-Bis(prop-2-enoyloxymethyl)butanoic acid
CID 153285696
2-[[2-Carboxy-2-(prop-2-enoyloxymethyl)butoxy]methyl]-2-(hydroxymethyl)butanoic acid
CID 176472551
2-(Hydroxymethyl)-2-(prop-2-enoyloxymethyl)butanoic acid
CID 176472588
[2-(Hydroxymethyl)-2-(3-prop-2-enoyloxypropanoyloxymethyl)butyl] 3-prop-2-enoyloxypropanoate
CID 20093734
2,2-Bis(hydroxymethyl)butyl 3-prop-2-enoyloxypropanoate
CID 20093741
[3-Oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate
CID 58667460
[2-[[3-Oxo-2,2-bis(prop-2-enoyloxymethyl)pent-4-enoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 59167344
3-Prop-2-enoyloxypropyl 2,2-bis(hydroxymethyl)butanoate
CID 59713201
[2,2-Dimethyl-3-(2-methyl-3-oxopent-4-enoxy)propyl] prop-2-enoate
CID 87978019
2-Ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(3-prop-2-enoyloxypropanoic acid)
CID 88419626
[4-Hydroxy-3,3-bis(hydroxymethyl)butyl] 3-prop-2-enoyloxypropanoate
CID 88420022
[2-(Hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 88553230

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate?
The IUPAC name of [2-(hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate (CID 58667461) is [2-(hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate.
What is the SMILES notation for [2-(hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate?
The canonical SMILES for [2-(hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate is C=CC(=O)OCC(CO)(COC(=O)C=C)C(=O)C=C.
What is the InChIKey of [2-(hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate?
The InChIKey is CFUTUHHBHMVZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-4-10(15)13(7-14,8-18-11(16)5-2)9-19-12(17)6-3/h4-6,14H,1-3,7-9H2.
What are the key properties of [2-(hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate?
[2-(hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate has a molecular weight of 268.26 g/mol, XLogP of 0.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate is sourced from PubChem (CID 58667461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).