[2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate

C22H28O9 — CID 68606821

IUPAC[2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1(COC(=O)C=C)CCCC(COC(=O)C=C)(COC(=O)C=C)C1O
InChIInChI=1S/C22H28O9/c1-5-16(23)28-12-21(13-29-17(24)6-2)10-9-11-22(20(21)27,14-30-18(25)7-3)15-31-19(26)8-4/h5-8,20,27H,1-4,9-15H2
InChIKeyIMGCCWSVSCLFBR-UHFFFAOYSA-N
MW436.46 g/mol
LogP1.42
Rot. Bonds12

About [2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate

[2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate (PubChem CID 68606821) has the molecular formula C22H28O9 and a molecular weight of 436.46 g/mol. Its IUPAC name is [2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate
PubChem CID68606821
Molecular FormulaC22H28O9
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name[2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1(COC(=O)C=C)CCCC(COC(=O)C=C)(COC(=O)C=C)C1O
InChIInChI=1S/C22H28O9/c1-5-16(23)28-12-21(13-29-17(24)6-2)10-9-11-22(20(21)27,14-30-18(25)7-3)15-31-19(26)8-4/h5-8,20,27H,1-4,9-15H2
InChIKeyIMGCCWSVSCLFBR-UHFFFAOYSA-N
XLogP1.42
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1,2,2-tris(hydroxymethyl)cyclodecyl]methyl prop-2-enoate
CID 118386791
(1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate
CID 141037725
1,4-dithiaspiro[4.4]nonan-9-ylmethyl prop-2-enoate
CID 102477095
(1-pentylcyclobutyl)methyl prop-2-enoate
CID 141276106
[3-(prop-2-enoyloxymethyl)oxetan-3-yl]methyl prop-2-enoate
CID 172769604
(4-ethenyl-2-oxo-1,3-dioxolan-4-yl)methyl prop-2-enoate
CID 70213115
[2-phenyl-3-(prop-2-enoyloxymethyl)oxetan-3-yl]methyl prop-2-enoate
CID 154021206
(2,3-dimethyloxetan-2-yl)methyl prop-2-enoate
CID 174904859
[bis(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate
CID 58984040
(1-heptylcyclooctyl)methyl prop-2-enoate
CID 141276074
(3,5-dihydroxy-1-adamantyl)methyl prop-2-enoate
CID 141258730
[1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate
CID 89194736

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate?
The IUPAC name of [2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate (CID 68606821) is [2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate.
What is the SMILES notation for [2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate?
The canonical SMILES for [2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate is C=CC(=O)OCC1(COC(=O)C=C)CCCC(COC(=O)C=C)(COC(=O)C=C)C1O.
What is the InChIKey of [2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate?
The InChIKey is IMGCCWSVSCLFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O9/c1-5-16(23)28-12-21(13-29-17(24)6-2)10-9-11-22(20(21)27,14-30-18(25)7-3)15-31-19(26)8-4/h5-8,20,27H,1-4,9-15H2.
What are the key properties of [2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate?
[2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate has a molecular weight of 436.46 g/mol, XLogP of 1.42, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate is sourced from PubChem (CID 68606821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).