2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate

C22H40N2O6 — CID 156874776

IUPAC2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)NCCC(C)(C)CC(C)CNC(=O)C(C)(C)OC(C)C
InChIInChI=1S/C22H40N2O6/c1-9-18(25)28-12-13-29-20(27)23-11-10-21(5,6)14-17(4)15-24-19(26)22(7,8)30-16(2)3/h9,16-17H,1,10-15H2,2-8H3,(H,23,27)(H,24,26)
InChIKeyLPQPUDBYSVUVRK-UHFFFAOYSA-N
MW428.57 g/mol
LogP3.20
Rot. Bonds14

About 2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate

2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate (PubChem CID 156874776) has the molecular formula C22H40N2O6 and a molecular weight of 428.57 g/mol. Its IUPAC name is 2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate
PubChem CID156874776
Molecular FormulaC22H40N2O6
Molecular Weight428.57 g/mol
Exact Mass428.29
IUPAC Name2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)NCCC(C)(C)CC(C)CNC(=O)C(C)(C)OC(C)C
InChIInChI=1S/C22H40N2O6/c1-9-18(25)28-12-13-29-20(27)23-11-10-21(5,6)14-17(4)15-24-19(26)22(7,8)30-16(2)3/h9,16-17H,1,10-15H2,2-8H3,(H,23,27)(H,24,26)
InChIKeyLPQPUDBYSVUVRK-UHFFFAOYSA-N
XLogP3.20
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691
2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate
CID 166780031
2-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
3,3,5-trimethylhexyl prop-2-enoate
CID 22633706
2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 123156302
2-[2-(2-methylbutoxy)ethoxycarbonylamino]ethyl prop-2-enoate
CID 58252677
2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate
CID 167317155
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-tert-butyl-4-methylpent-3-enoate
CID 88968022
2-(decylcarbamoyloxy)ethyl prop-2-enoate
CID 122555467
2-(tetradecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651397
2-(heptadecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651423
2-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 101153803

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate?
The IUPAC name of 2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate (CID 156874776) is 2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate is C=CC(=O)OCCOC(=O)NCCC(C)(C)CC(C)CNC(=O)C(C)(C)OC(C)C.
What is the InChIKey of 2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate?
The InChIKey is LPQPUDBYSVUVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O6/c1-9-18(25)28-12-13-29-20(27)23-11-10-21(5,6)14-17(4)15-24-19(26)22(7,8)30-16(2)3/h9,16-17H,1,10-15H2,2-8H3,(H,23,27)(H,24,26).
What are the key properties of 2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate?
2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate has a molecular weight of 428.57 g/mol, XLogP of 3.20, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate is sourced from PubChem (CID 156874776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).