2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate

C15H26N2O5 — CID 166780031

IUPAC2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)NCC(C)(C)CC(C)CCN=O
InChIInChI=1S/C15H26N2O5/c1-5-13(18)21-8-9-22-14(19)16-11-15(3,4)10-12(2)6-7-17-20/h5,12H,1,6-11H2,2-4H3,(H,16,19)
InChIKeyVMUPWVGSFVFXTH-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.65
Rot. Bonds11

About 2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate

2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate (PubChem CID 166780031) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate
PubChem CID166780031
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Name2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)NCC(C)(C)CC(C)CCN=O
InChIInChI=1S/C15H26N2O5/c1-5-13(18)21-8-9-22-14(19)16-11-15(3,4)10-12(2)6-7-17-20/h5,12H,1,6-11H2,2-4H3,(H,16,19)
InChIKeyVMUPWVGSFVFXTH-UHFFFAOYSA-N
XLogP2.65
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
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-[[2,4,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 101153803
2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate
CID 156874776
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691
[2,4-dimethyl-4-(2,2,4-trimethylpentylcarbamoyloxymethyl)hexan-2-yl] prop-2-enoate
CID 166809353
2-[2-(2-methylbutoxy)ethoxycarbonylamino]ethyl prop-2-enoate
CID 58252677
2-[methyl-[3,5,5-trimethyl-6-[methyl(2-prop-2-enoyloxyethoxycarbonyl)amino]hexyl]carbamoyl]oxyethyl prop-2-enoate
CID 141499518
2-[3-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
2-prop-2-enoyloxyethyl 2,4,4-trimethylpentanoate
CID 134267929
3,3,5-trimethylhexyl prop-2-enoate
CID 22633706
3-nitrosopropyl prop-2-enoate
CID 88958376
2-(tetradecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651397
2-(decylcarbamoyloxy)ethyl prop-2-enoate
CID 122555467

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate?
The IUPAC name of 2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate (CID 166780031) is 2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate is C=CC(=O)OCCOC(=O)NCC(C)(C)CC(C)CCN=O.
What is the InChIKey of 2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate?
The InChIKey is VMUPWVGSFVFXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-5-13(18)21-8-9-22-14(19)16-11-15(3,4)10-12(2)6-7-17-20/h5,12H,1,6-11H2,2-4H3,(H,16,19).
What are the key properties of 2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate?
2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate has a molecular weight of 314.38 g/mol, XLogP of 2.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,4-trimethyl-6-nitrosohexyl)carbamoyloxy]ethyl prop-2-enoate is sourced from PubChem (CID 166780031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).