hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate

C20H36O9 — CID 87523431

IUPAChexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COCC(O)COC(=O)C(=C)C.OCCCCCCO
InChIInChI=1S/C14H22O7.C6H14O2/c1-9(2)13(17)20-7-11(15)5-19-6-12(16)8-21-14(18)10(3)4;7-5-3-1-2-4-6-8/h11-12,15-16H,1,3,5-8H2,2,4H3;7-8H,1-6H2
InChIKeyIRDYEZQZKGOMCH-UHFFFAOYSA-N
MW420.50 g/mol
LogP0.49
Rot. Bonds15

About hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate

hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate (PubChem CID 87523431) has the molecular formula C20H36O9 and a molecular weight of 420.50 g/mol. Its IUPAC name is hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Namehexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate
PubChem CID87523431
Molecular FormulaC20H36O9
Molecular Weight420.50 g/mol
Exact Mass420.24
IUPAC Namehexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COCC(O)COC(=O)C(=C)C.OCCCCCCO
InChIInChI=1S/C14H22O7.C6H14O2/c1-9(2)13(17)20-7-11(15)5-19-6-12(16)8-21-14(18)10(3)4;7-5-3-1-2-4-6-8/h11-12,15-16H,1,3,5-8H2,2,4H3;7-8H,1-6H2
InChIKeyIRDYEZQZKGOMCH-UHFFFAOYSA-N
XLogP0.49
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate
CID 88638317
butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate
CID 87278867
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
(6-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 139797896
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
[2-hydroxy-3-[3-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propylsilyloxysilyl]propoxy]propyl] 2-methylprop-2-enoate
CID 154406838
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
[2-hydroxy-3-[3-(1-hydroxy-3-methyl-2-oxobut-3-enoxy)propoxy]propyl] 2-methylprop-2-enoate
CID 122548998
[2-hydroxy-3-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]butoxy]propyl] 2,2-dimethylpropanoate
CID 123927218
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567

Frequently Asked Questions

What is the IUPAC name of hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate (CID 87523431) is hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COCC(O)COC(=O)C(=C)C.OCCCCCCO.
What is the InChIKey of hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate?
The InChIKey is IRDYEZQZKGOMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7.C6H14O2/c1-9(2)13(17)20-7-11(15)5-19-6-12(16)8-21-14(18)10(3)4;7-5-3-1-2-4-6-8/h11-12,15-16H,1,3,5-8H2,2,4H3;7-8H,1-6H2.
What are the key properties of hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate?
hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate has a molecular weight of 420.50 g/mol, XLogP of 0.49, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87523431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).