[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate

C22H32N2O7 — CID 143915573

IUPAC[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C(=C)C)OC(=O)NC1CC(C)(C)CC(C)(COC#N)C1
InChIInChI=1S/C22H32N2O7/c1-7-18(25)29-10-17(11-30-19(26)15(2)3)31-20(27)24-16-8-21(4,5)12-22(6,9-16)13-28-14-23/h7,16-17H,1-2,8-13H2,3-6H3,(H,24,27)
InChIKeyYKVJQKHXBKAIMQ-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.01
Rot. Bonds10

About [2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate

[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate (PubChem CID 143915573) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
PubChem CID143915573
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C(=C)C)OC(=O)NC1CC(C)(C)CC(C)(COC#N)C1
InChIInChI=1S/C22H32N2O7/c1-7-18(25)29-10-17(11-30-19(26)15(2)3)31-20(27)24-16-8-21(4,5)12-22(6,9-16)13-28-14-23/h7,16-17H,1-2,8-13H2,3-6H3,(H,24,27)
InChIKeyYKVJQKHXBKAIMQ-UHFFFAOYSA-N
XLogP3.01
TPSA123.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-5-[(oxiran-2-ylmethoxycarbonylamino)methyl]cyclohexyl]carbamoyloxy]propyl] 2-methylprop-2-enoate
CID 89121031
2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 164583847
[4-[[3,5-bis[[4-(isocyanatomethyl)cyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]cyclohexyl]methyl cyanate;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 8-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]octanoate;[3-prop-2-enoyloxy-2-[3-[1,3,3-trimethyl-5-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]cyclohexyl]propanoyloxy]propyl] 2-methylprop-2-enoate;2-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
CID 158832883
2-[[1,3,3-trimethyl-5-(propan-2-yloxycarbonylamino)cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 153361076
1,3-di(prop-2-enoyloxy)propan-2-yl 2-methylprop-2-enoate
CID 57056208
[2-[[3-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]-4-methylphenyl]carbamoyloxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;[2-[3-[5-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;[3-phenoxy-2-[2-[3,3,5-trimethyl-5-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]oxypropyl] prop-2-enoate
CID 161367544
butyl-[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl]-dimethylazanium
CID 145131676
2-[[3,3,5-trimethyl-5-(methylaminomethyl)cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177065445
2-[[3-[[2-[[5-(methoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl prop-2-enoate
CID 90148329
2-[[1,3,3-trimethyl-5-[2-(2-oxopropoxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 59089595
[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;(3-hydroxy-2-prop-2-enoyloxypropyl) prop-2-enoate
CID 159044729
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate (CID 143915573) is [2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate is C=CC(=O)OCC(COC(=O)C(=C)C)OC(=O)NC1CC(C)(C)CC(C)(COC#N)C1.
What is the InChIKey of [2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?
The InChIKey is YKVJQKHXBKAIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O7/c1-7-18(25)29-10-17(11-30-19(26)15(2)3)31-20(27)24-16-8-21(4,5)12-22(6,9-16)13-28-14-23/h7,16-17H,1-2,8-13H2,3-6H3,(H,24,27).
What are the key properties of [2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?
[2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate has a molecular weight of 436.51 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(cyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 143915573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).