N-(2-ethyl-3-hydroxyhexyl)-2-methylprop-2-enamide

C12H23NO2 — CID 87107819

IUPACN-(2-ethyl-3-hydroxyhexyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCC(CC)C(O)CCC
InChIInChI=1S/C12H23NO2/c1-5-7-11(14)10(6-2)8-13-12(15)9(3)4/h10-11,14H,3,5-8H2,1-2,4H3,(H,13,15)
InChIKeyPSEVJQWXSXEXBV-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.87
Rot. Bonds7

About N-(2-ethyl-3-hydroxyhexyl)-2-methylprop-2-enamide

N-(2-ethyl-3-hydroxyhexyl)-2-methylprop-2-enamide (PubChem CID 87107819) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is N-(2-ethyl-3-hydroxyhexyl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(2-ethyl-3-hydroxyhexyl)-2-methylprop-2-enamide
PubChem CID87107819
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC NameN-(2-ethyl-3-hydroxyhexyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCC(CC)C(O)CCC
InChIInChI=1S/C12H23NO2/c1-5-7-11(14)10(6-2)8-13-12(15)9(3)4/h10-11,14H,3,5-8H2,1-2,4H3,(H,13,15)
InChIKeyPSEVJQWXSXEXBV-UHFFFAOYSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-3-hydroxyhexyl)-2-methylprop-2-enamide?
The IUPAC name of N-(2-ethyl-3-hydroxyhexyl)-2-methylprop-2-enamide (CID 87107819) is N-(2-ethyl-3-hydroxyhexyl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(2-ethyl-3-hydroxyhexyl)-2-methylprop-2-enamide?
The canonical SMILES for N-(2-ethyl-3-hydroxyhexyl)-2-methylprop-2-enamide is C=C(C)C(=O)NCC(CC)C(O)CCC.
What is the InChIKey of N-(2-ethyl-3-hydroxyhexyl)-2-methylprop-2-enamide?
The InChIKey is PSEVJQWXSXEXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-7-11(14)10(6-2)8-13-12(15)9(3)4/h10-11,14H,3,5-8H2,1-2,4H3,(H,13,15).
What are the key properties of N-(2-ethyl-3-hydroxyhexyl)-2-methylprop-2-enamide?
N-(2-ethyl-3-hydroxyhexyl)-2-methylprop-2-enamide has a molecular weight of 213.32 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-3-hydroxyhexyl)-2-methylprop-2-enamide is sourced from PubChem (CID 87107819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).