[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

C29H42N2O9 — CID 118221487

IUPAC[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESC=C(C)C(=O)OCC(CO)(COC(=O)C(=C)C)COC(=O)C(=C)C.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/C17H24O7.C12H18N2O2/c1-11(2)14(19)22-8-17(7-18,9-23-15(20)12(3)4)10-24-16(21)13(5)6;1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h18H,1,3,5,7-10H2,2,4,6H3;10H,4-7H2,1-3H3
InChIKeyVGHNVBZCQXYHTN-UHFFFAOYSA-N
MW562.66 g/mol
LogP3.57
Rot. Bonds13

About [2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (PubChem CID 118221487) has the molecular formula C29H42N2O9 and a molecular weight of 562.66 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
PubChem CID118221487
Molecular FormulaC29H42N2O9
Molecular Weight562.66 g/mol
Exact Mass562.29
IUPAC Name[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESC=C(C)C(=O)OCC(CO)(COC(=O)C(=C)C)COC(=O)C(=C)C.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/C17H24O7.C12H18N2O2/c1-11(2)14(19)22-8-17(7-18,9-23-15(20)12(3)4)10-24-16(21)13(5)6;1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h18H,1,3,5,7-10H2,2,4,6H3;10H,4-7H2,1-3H3
InChIKeyVGHNVBZCQXYHTN-UHFFFAOYSA-N
XLogP3.57
TPSA157.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The IUPAC name of [2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane (CID 118221487) is [2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane.
What is the SMILES notation for [2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The canonical SMILES for [2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is C=C(C)C(=O)OCC(CO)(COC(=O)C(=C)C)COC(=O)C(=C)C.CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1.
What is the InChIKey of [2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The InChIKey is VGHNVBZCQXYHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O7.C12H18N2O2/c1-11(2)14(19)22-8-17(7-18,9-23-15(20)12(3)4)10-24-16(21)13(5)6;1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h18H,1,3,5,7-10H2,2,4,6H3;10H,4-7H2,1-3H3.
What are the key properties of [2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane has a molecular weight of 562.66 g/mol, XLogP of 3.57, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane is sourced from PubChem (CID 118221487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).