[ethoxycarbonyl-[6-[ethoxycarbonyl(2-methylprop-2-enoyloxy)amino]-3,5,5-trimethylhexyl]amino] 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate

C29H48N2O11 — CID 88605791

IUPAC[ethoxycarbonyl-[6-[ethoxycarbonyl(2-methylprop-2-enoyloxy)amino]-3,5,5-trimethylhexyl]amino] 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO.C=C(C)C(=O)ON(CCC(C)CC(C)(C)CN(OC(=O)C(=C)C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H38N2O8.C6H10O3/c1-10-30-21(28)24(32-19(26)16(3)4)13-12-18(7)14-23(8,9)15-25(22(29)31-11-2)33-20(27)17(5)6;1-5(2)6(8)9-4-3-7/h18H,3,5,10-15H2,1-2,4,6-9H3;7H,1,3-4H2,2H3
InChIKeyPYIHPLYPKRGJEI-UHFFFAOYSA-N
MW600.71 g/mol
LogP4.51
Rot. Bonds14

About [ethoxycarbonyl-[6-[ethoxycarbonyl(2-methylprop-2-enoyloxy)amino]-3,5,5-trimethylhexyl]amino] 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate

[ethoxycarbonyl-[6-[ethoxycarbonyl(2-methylprop-2-enoyloxy)amino]-3,5,5-trimethylhexyl]amino] 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate (PubChem CID 88605791) has the molecular formula C29H48N2O11 and a molecular weight of 600.71 g/mol. Its IUPAC name is [ethoxycarbonyl-[6-[ethoxycarbonyl(2-methylprop-2-enoyloxy)amino]-3,5,5-trimethylhexyl]amino] 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[ethoxycarbonyl-[6-[ethoxycarbonyl(2-methylprop-2-enoyloxy)amino]-3,5,5-trimethylhexyl]amino] 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
PubChem CID88605791
Molecular FormulaC29H48N2O11
Molecular Weight600.71 g/mol
Exact Mass600.33
IUPAC Name[ethoxycarbonyl-[6-[ethoxycarbonyl(2-methylprop-2-enoyloxy)amino]-3,5,5-trimethylhexyl]amino] 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO.C=C(C)C(=O)ON(CCC(C)CC(C)(C)CN(OC(=O)C(=C)C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H38N2O8.C6H10O3/c1-10-30-21(28)24(32-19(26)16(3)4)13-12-18(7)14-23(8,9)15-25(22(29)31-11-2)33-20(27)17(5)6;1-5(2)6(8)9-4-3-7/h18H,3,5,10-15H2,1-2,4,6-9H3;7H,1,3-4H2,2H3
InChIKeyPYIHPLYPKRGJEI-UHFFFAOYSA-N
XLogP4.51
TPSA158.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-3,5,5-trimethylhexyl]amino]ethyl 2-methylprop-2-enoate
CID 140510057
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropan-2-ol
CID 161086625
2-hydroxyethyl 2-methylprop-2-enoate;propane-1,1-diol
CID 174925229
[5-(dimethylamino)-3-methylpentyl] 2-methylprop-2-enoate
CID 11367867
2-hydroxyethyl 2-methylprop-2-enoate;phosphorous acid
CID 162067648
[4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate
CID 22381523
2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322
2-hydroxyethyl 2-methylprop-2-enoate;nonakis(methyl 2-methylprop-2-enoate)
CID 173405157
2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 19001742
2-[ethoxycarbonyl-[6-[ethoxycarbonyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]hexyl]amino]ethyl 2-methylprop-2-enoate
CID 139632024
3,3-dimethylhexyl 2-methylprop-2-enoate
CID 59157270
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;2-hydroxyethyl 2-methylprop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 173303498

Frequently Asked Questions

What is the IUPAC name of [ethoxycarbonyl-[6-[ethoxycarbonyl(2-methylprop-2-enoyloxy)amino]-3,5,5-trimethylhexyl]amino] 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate?
The IUPAC name of [ethoxycarbonyl-[6-[ethoxycarbonyl(2-methylprop-2-enoyloxy)amino]-3,5,5-trimethylhexyl]amino] 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate (CID 88605791) is [ethoxycarbonyl-[6-[ethoxycarbonyl(2-methylprop-2-enoyloxy)amino]-3,5,5-trimethylhexyl]amino] 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for [ethoxycarbonyl-[6-[ethoxycarbonyl(2-methylprop-2-enoyloxy)amino]-3,5,5-trimethylhexyl]amino] 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate?
The canonical SMILES for [ethoxycarbonyl-[6-[ethoxycarbonyl(2-methylprop-2-enoyloxy)amino]-3,5,5-trimethylhexyl]amino] 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCO.C=C(C)C(=O)ON(CCC(C)CC(C)(C)CN(OC(=O)C(=C)C)C(=O)OCC)C(=O)OCC.
What is the InChIKey of [ethoxycarbonyl-[6-[ethoxycarbonyl(2-methylprop-2-enoyloxy)amino]-3,5,5-trimethylhexyl]amino] 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate?
The InChIKey is PYIHPLYPKRGJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O8.C6H10O3/c1-10-30-21(28)24(32-19(26)16(3)4)13-12-18(7)14-23(8,9)15-25(22(29)31-11-2)33-20(27)17(5)6;1-5(2)6(8)9-4-3-7/h18H,3,5,10-15H2,1-2,4,6-9H3;7H,1,3-4H2,2H3.
What are the key properties of [ethoxycarbonyl-[6-[ethoxycarbonyl(2-methylprop-2-enoyloxy)amino]-3,5,5-trimethylhexyl]amino] 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate?
[ethoxycarbonyl-[6-[ethoxycarbonyl(2-methylprop-2-enoyloxy)amino]-3,5,5-trimethylhexyl]amino] 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate has a molecular weight of 600.71 g/mol, XLogP of 4.51, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxycarbonyl-[6-[ethoxycarbonyl(2-methylprop-2-enoyloxy)amino]-3,5,5-trimethylhexyl]amino] 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 88605791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).