[3-[3,3-dimethylbutyl(methyl)amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate

C16H31NO2 — CID 170388193

IUPAC[3-[3,3-dimethylbutyl(methyl)amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)CN(C)CCC(C)(C)C
InChIInChI=1S/C16H31NO2/c1-13(2)14(18)19-12-16(6,7)11-17(8)10-9-15(3,4)5/h1,9-12H2,2-8H3
InChIKeyCIHUPBJFSOSGIF-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.50
Rot. Bonds7

About [3-[3,3-dimethylbutyl(methyl)amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate

[3-[3,3-dimethylbutyl(methyl)amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate (PubChem CID 170388193) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is [3-[3,3-dimethylbutyl(methyl)amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[3,3-dimethylbutyl(methyl)amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate
PubChem CID170388193
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name[3-[3,3-dimethylbutyl(methyl)amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)CN(C)CCC(C)(C)C
InChIInChI=1S/C16H31NO2/c1-13(2)14(18)19-12-16(6,7)11-17(8)10-9-15(3,4)5/h1,9-12H2,2-8H3
InChIKeyCIHUPBJFSOSGIF-UHFFFAOYSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(dimethylamino)methyl 2-methylprop-2-enoate;2,2-dimethylpropyl 2-methylprop-2-enoate;methane
CID 159914915
N'-(3,3-dimethylbutyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79652389
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
23,23-dimethyltetracosyl 2-methylprop-2-enoate
CID 178182049
[2,2-dimethyl-3-[2-methyl-2-(2-methylprop-2-enoyloxymethyl)pentoxy]propyl] 2-methylprop-2-enoate
CID 129094110
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate
CID 91474787
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-acetyloxy-2-methylpropanoate
CID 118546550
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
[2,4,4-trimethyl-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-methylprop-2-enoate
CID 174553276
2-[2-acetyloxyethyl(methyl)amino]ethyl 2-methylprop-2-enoate
CID 88902342
3,3-dimethylpentyl 2-methylprop-2-enoate
CID 20670454
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate
CID 170682365

Frequently Asked Questions

What is the IUPAC name of [3-[3,3-dimethylbutyl(methyl)amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[3,3-dimethylbutyl(methyl)amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate (CID 170388193) is [3-[3,3-dimethylbutyl(methyl)amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[3,3-dimethylbutyl(methyl)amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[3,3-dimethylbutyl(methyl)amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(C)CN(C)CCC(C)(C)C.
What is the InChIKey of [3-[3,3-dimethylbutyl(methyl)amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate?
The InChIKey is CIHUPBJFSOSGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-13(2)14(18)19-12-16(6,7)11-17(8)10-9-15(3,4)5/h1,9-12H2,2-8H3.
What are the key properties of [3-[3,3-dimethylbutyl(methyl)amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate?
[3-[3,3-dimethylbutyl(methyl)amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate has a molecular weight of 269.43 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,3-dimethylbutyl(methyl)amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 170388193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).