[2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid

C16H28N2O6 — CID 88880716

IUPAC[2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid
SMILESC=C(C)C(=O)OCCOC(=O)NCC(C)CC(C)(C)CNC(=O)O
InChIInChI=1S/C16H28N2O6/c1-11(2)13(19)23-6-7-24-15(22)17-9-12(3)8-16(4,5)10-18-14(20)21/h12,18H,1,6-10H2,2-5H3,(H,17,22)(H,20,21)
InChIKeyKHPMUGORTLLNGY-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.15
Rot. Bonds10

About [2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid

[2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid (PubChem CID 88880716) has the molecular formula C16H28N2O6 and a molecular weight of 344.41 g/mol. Its IUPAC name is [2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid.

Molecular Properties

Compound Name[2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid
PubChem CID88880716
Molecular FormulaC16H28N2O6
Molecular Weight344.41 g/mol
Exact Mass344.19
IUPAC Name[2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid
SMILESC=C(C)C(=O)OCCOC(=O)NCC(C)CC(C)(C)CNC(=O)O
InChIInChI=1S/C16H28N2O6/c1-11(2)13(19)23-6-7-24-15(22)17-9-12(3)8-16(4,5)10-18-14(20)21/h12,18H,1,6-10H2,2-5H3,(H,17,22)(H,20,21)
InChIKeyKHPMUGORTLLNGY-UHFFFAOYSA-N
XLogP2.15
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-methylprop-2-enoyloxy)ethyl butanoate;2-(2,4,4-trimethylhexylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 159097425
2-[[2,4,4-trimethyl-6-(propoxycarbonylamino)hexyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 123156302
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]propylcarbamic acid
CID 149304410
2-[[3,3,5,5-tetramethyl-6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 23575455
2-(ethylcarbamoyloxy)ethyl 2-methylprop-2-enoate;molecular hydrogen
CID 163302346
2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 171651386
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122677501
[3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 58059959
6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexanoic acid
CID 143847677
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2-methylprop-2-enoate
CID 122369421

Frequently Asked Questions

What is the IUPAC name of [2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid?
The IUPAC name of [2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid (CID 88880716) is [2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid.
What is the SMILES notation for [2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid?
The canonical SMILES for [2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid is C=C(C)C(=O)OCCOC(=O)NCC(C)CC(C)(C)CNC(=O)O.
What is the InChIKey of [2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid?
The InChIKey is KHPMUGORTLLNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O6/c1-11(2)13(19)23-6-7-24-15(22)17-9-12(3)8-16(4,5)10-18-14(20)21/h12,18H,1,6-10H2,2-5H3,(H,17,22)(H,20,21).
What are the key properties of [2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid?
[2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid has a molecular weight of 344.41 g/mol, XLogP of 2.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,4-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]pentyl]carbamic acid is sourced from PubChem (CID 88880716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).