2-(dimethylamino)ethyl 2-methylprop-2-enoate;octyl nitrite

C16H32N2O4 — CID 174810218

IUPAC2-(dimethylamino)ethyl 2-methylprop-2-enoate;octyl nitrite
SMILESC=C(C)C(=O)OCCN(C)C.CCCCCCCCON=O
InChIInChI=1S/C8H15NO2.C8H17NO2/c1-7(2)8(10)11-6-5-9(3)4;1-2-3-4-5-6-7-8-11-9-10/h1,5-6H2,2-4H3;2-8H2,1H3
InChIKeyWBHFANQHUYHDOE-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.71
Rot. Bonds12

About 2-(dimethylamino)ethyl 2-methylprop-2-enoate;octyl nitrite

2-(dimethylamino)ethyl 2-methylprop-2-enoate;octyl nitrite (PubChem CID 174810218) has the molecular formula C16H32N2O4 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-methylprop-2-enoate;octyl nitrite.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-methylprop-2-enoate;octyl nitrite
PubChem CID174810218
Molecular FormulaC16H32N2O4
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Name2-(dimethylamino)ethyl 2-methylprop-2-enoate;octyl nitrite
SMILESC=C(C)C(=O)OCCN(C)C.CCCCCCCCON=O
InChIInChI=1S/C8H15NO2.C8H17NO2/c1-7(2)8(10)11-6-5-9(3)4;1-2-3-4-5-6-7-8-11-9-10/h1,5-6H2,2-4H3;2-8H2,1H3
InChIKeyWBHFANQHUYHDOE-UHFFFAOYSA-N
XLogP3.71
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butyl 2-methylprop-2-enoate;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 87280234
1-chlorotetradecane;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 87743568
octatetracontyl 2-methylprop-2-enoate
CID 141233444
2-(dimethylamino)ethyl 2-methylprop-2-enoate;hydrazine
CID 161393762
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethanamine;hydrobromide
CID 175228289
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
2-(dimethylamino)ethyl 2-methylprop-2-enoate;ethane;formaldehyde
CID 142905886
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-methylprop-2-enoate;octyl nitrite?
The IUPAC name of 2-(dimethylamino)ethyl 2-methylprop-2-enoate;octyl nitrite (CID 174810218) is 2-(dimethylamino)ethyl 2-methylprop-2-enoate;octyl nitrite.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-methylprop-2-enoate;octyl nitrite?
The canonical SMILES for 2-(dimethylamino)ethyl 2-methylprop-2-enoate;octyl nitrite is C=C(C)C(=O)OCCN(C)C.CCCCCCCCON=O.
What is the InChIKey of 2-(dimethylamino)ethyl 2-methylprop-2-enoate;octyl nitrite?
The InChIKey is WBHFANQHUYHDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C8H17NO2/c1-7(2)8(10)11-6-5-9(3)4;1-2-3-4-5-6-7-8-11-9-10/h1,5-6H2,2-4H3;2-8H2,1H3.
What are the key properties of 2-(dimethylamino)ethyl 2-methylprop-2-enoate;octyl nitrite?
2-(dimethylamino)ethyl 2-methylprop-2-enoate;octyl nitrite has a molecular weight of 316.44 g/mol, XLogP of 3.71, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-methylprop-2-enoate;octyl nitrite is sourced from PubChem (CID 174810218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).