2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate

C21H38N2O6 — CID 123156302

IUPAC2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OC(=O)NCC(C)CC(C)(C)CCNC(=O)OCCC
InChIInChI=1S/C21H38N2O6/c1-8-11-27-19(25)22-10-9-21(6,7)12-16(4)13-23-20(26)29-17(5)14-28-18(24)15(2)3/h16-17H,2,8-14H2,1,3-7H3,(H,22,25)(H,23,26)
InChIKeyCDQDGPUCGAPKHG-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.80
Rot. Bonds13

About 2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate

2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate (PubChem CID 123156302) has the molecular formula C21H38N2O6 and a molecular weight of 414.54 g/mol. Its IUPAC name is 2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate
PubChem CID123156302
Molecular FormulaC21H38N2O6
Molecular Weight414.54 g/mol
Exact Mass414.27
IUPAC Name2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)OC(=O)NCC(C)CC(C)(C)CCNC(=O)OCCC
InChIInChI=1S/C21H38N2O6/c1-8-11-27-19(25)22-10-9-21(6,7)12-16(4)13-23-20(26)29-17(5)14-28-18(24)15(2)3/h16-17H,2,8-14H2,1,3-7H3,(H,22,25)(H,23,26)
InChIKeyCDQDGPUCGAPKHG-UHFFFAOYSA-N
XLogP3.80
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 101153803
2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58975887
2-(hexylcarbamoyloxy)propyl 2-methylprop-2-enoate
CID 122555611
2-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 159097425
2-(2-methylpentan-2-ylcarbamoyloxy)propyl 2-methylprop-2-enoate
CID 122555482
[2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid
CID 88880716
[3-prop-2-enoyloxy-2-[[3,3,5-trimethyl-6-[1-[[3,3,5-trimethyl-6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]carbamoyloxy]propan-2-yloxycarbonylamino]hexyl]carbamoyloxy]butyl] 2-methylprop-2-enoate
CID 164850320
2-[6-(methylamino)hexylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 154948695
2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 153289545
1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 157064123
2-[[3,3,5,5-tetramethyl-6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 23575455
2-[[2-(2-methylprop-2-enoyloxy)propoxycarbonylamino]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 54028946

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate (CID 123156302) is 2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)OC(=O)NCC(C)CC(C)(C)CCNC(=O)OCCC.
What is the InChIKey of 2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate?
The InChIKey is CDQDGPUCGAPKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O6/c1-8-11-27-19(25)22-10-9-21(6,7)12-16(4)13-23-20(26)29-17(5)14-28-18(24)15(2)3/h16-17H,2,8-14H2,1,3-7H3,(H,22,25)(H,23,26).
What are the key properties of 2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate?
2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate has a molecular weight of 414.54 g/mol, XLogP of 3.80, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 123156302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).