[1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate

C19H32O6 — CID 153344762

IUPAC[1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)(CCC(CO)(C(C)C)C(C)C)OC(=O)C(=C)C
InChIInChI=1S/C19H32O6/c1-12(2)16(21)24-19(23,25-17(22)13(3)4)10-9-18(11-20,14(5)6)15(7)8/h14-15,20,23H,1,3,9-11H2,2,4-8H3
InChIKeyMVQXJSBQSWDXCV-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.94
Rot. Bonds10

About [1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate

[1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate (PubChem CID 153344762) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is [1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate
PubChem CID153344762
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name[1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)(CCC(CO)(C(C)C)C(C)C)OC(=O)C(=C)C
InChIInChI=1S/C19H32O6/c1-12(2)16(21)24-19(23,25-17(22)13(3)4)10-9-18(11-20,14(5)6)15(7)8/h14-15,20,23H,1,3,9-11H2,2,4-8H3
InChIKeyMVQXJSBQSWDXCV-UHFFFAOYSA-N
XLogP2.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

[1,9-dihydroxy-1-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 156900264
[1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate
CID 22174301
[2-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 139619196
2-methylprop-2-eneperoxoic acid;propane-1,2-diol
CID 87451287
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
[2,7-dihydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)heptan-3-yl] 2-methylprop-2-enoate
CID 140807533
[3,4-dihydroxy-2,3-bis(hydroxymethyl)-1,2-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139612104
[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 87402298
[4-hydroxy-3,3-bis(hydroxymethyl)-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 172736329
[3-ethyl-1,3-dihydroxy-1-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 142740375
11-fluorodocosan-11-yl 2-methylprop-2-enoate
CID 88638006
[4-ethyl-1,4-dihydroxy-3-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 140807532

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate?
The IUPAC name of [1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate (CID 153344762) is [1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(O)(CCC(CO)(C(C)C)C(C)C)OC(=O)C(=C)C.
What is the InChIKey of [1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate?
The InChIKey is MVQXJSBQSWDXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6/c1-12(2)16(21)24-19(23,25-17(22)13(3)4)10-9-18(11-20,14(5)6)15(7)8/h14-15,20,23H,1,3,9-11H2,2,4-8H3.
What are the key properties of [1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate?
[1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate has a molecular weight of 356.46 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-4-(hydroxymethyl)-5-methyl-1-(2-methylprop-2-enoyloxy)-4-propan-2-ylhexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 153344762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).