[2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate

C13H20O5 — CID 174558198

IUPAC[2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate
SMILESCC=CC(=O)OCC(C)(CO)COC(=O)C=CC
InChIInChI=1S/C13H20O5/c1-4-6-11(15)17-9-13(3,8-14)10-18-12(16)7-5-2/h4-7,14H,8-10H2,1-3H3
InChIKeyAGUABSBFDGNWOQ-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.22
Rot. Bonds7

About [2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate

[2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate (PubChem CID 174558198) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate.

Molecular Properties

Compound Name[2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate
PubChem CID174558198
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate
SMILESCC=CC(=O)OCC(C)(CO)COC(=O)C=CC
InChIInChI=1S/C13H20O5/c1-4-6-11(15)17-9-13(3,8-14)10-18-12(16)7-5-2/h4-7,14H,8-10H2,1-3H3
InChIKeyAGUABSBFDGNWOQ-UHFFFAOYSA-N
XLogP1.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate
CID 6450435
[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
CID 151270898
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
[2-(3-chloroprop-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] 2-methylprop-2-enoate
CID 88836789
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate
CID 91474787
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
ethyl (E)-but-2-enoate;methanamine
CID 88817268
[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate
CID 98041605
[3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate
CID 173435796
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
(3-methoxy-3-methylbutyl) but-2-enoate
CID 161484062

Frequently Asked Questions

What is the IUPAC name of [2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate?
The IUPAC name of [2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate (CID 174558198) is [2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate.
What is the SMILES notation for [2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate?
The canonical SMILES for [2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate is CC=CC(=O)OCC(C)(CO)COC(=O)C=CC.
What is the InChIKey of [2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate?
The InChIKey is AGUABSBFDGNWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-6-11(15)17-9-13(3,8-14)10-18-12(16)7-5-2/h4-7,14H,8-10H2,1-3H3.
What are the key properties of [2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate?
[2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate is sourced from PubChem (CID 174558198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).