4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate

C13H18O7 — CID 20510116

IUPAC4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate
SMILESC=CC(=O)OC(C)(OC(=O)C=C)C(=O)OCCCCO
InChIInChI=1S/C13H18O7/c1-4-10(15)19-13(3,20-11(16)5-2)12(17)18-9-7-6-8-14/h4-5,14H,1-2,6-9H2,3H3
InChIKeyGYLYUUATHQHVIQ-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.48
Rot. Bonds9

About 4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate

4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate (PubChem CID 20510116) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is 4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate.

Molecular Properties

Compound Name4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate
PubChem CID20510116
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate
SMILESC=CC(=O)OC(C)(OC(=O)C=C)C(=O)OCCCCO
InChIInChI=1S/C13H18O7/c1-4-10(15)19-13(3,20-11(16)5-2)12(17)18-9-7-6-8-14/h4-5,14H,1-2,6-9H2,3H3
InChIKeyGYLYUUATHQHVIQ-UHFFFAOYSA-N
XLogP0.48
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

10-hydroxydecyl prop-2-enoate
CID 14715958
11-hydroxyundecyl prop-2-enoate
CID 54223498
19-hydroxynonadecyl prop-2-enoate
CID 20625688
12-hydroxydodecyl prop-2-enoate
CID 19859974
calcium;hydride;4-hydroxybutyl prop-2-enoate
CID 175269190
2-(2-methyl-2-prop-2-enoyloxypropanoyl)oxyethyl 2-methyl-2-prop-2-enoyloxypropanoate
CID 141069270
decan-1-ol;decyl prop-2-enoate
CID 158001479
butyl 2-(2,2-difluoro-2-sulfanylethoxy)-2-prop-2-enoyloxypropanoate
CID 88551880
tert-butyl prop-2-enoate;octadecyl prop-2-enoate
CID 175813699
(8-hydroxy-4-methyloctan-4-yl) prop-2-enoate
CID 174476432
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate?
The IUPAC name of 4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate (CID 20510116) is 4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate.
What is the SMILES notation for 4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate?
The canonical SMILES for 4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate is C=CC(=O)OC(C)(OC(=O)C=C)C(=O)OCCCCO.
What is the InChIKey of 4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate?
The InChIKey is GYLYUUATHQHVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7/c1-4-10(15)19-13(3,20-11(16)5-2)12(17)18-9-7-6-8-14/h4-5,14H,1-2,6-9H2,3H3.
What are the key properties of 4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate?
4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate has a molecular weight of 286.28 g/mol, XLogP of 0.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 2,2-di(prop-2-enoyloxy)propanoate is sourced from PubChem (CID 20510116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).