N-[2-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2-methylbutoxy]propyl]-2-methylprop-2-enamide

C21H37NO4 — CID 158917743

IUPACN-[2-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2-methylbutoxy]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)CCC(C)COC(C)C(C)COC(C)CNC(=O)C(=C)C
InChIInChI=1S/C21H37NO4/c1-14(2)20(23)10-9-16(5)12-26-19(8)17(6)13-25-18(7)11-22-21(24)15(3)4/h16-19H,1,3,9-13H2,2,4-8H3,(H,22,24)
InChIKeyZQNOVJFGMWMRSQ-UHFFFAOYSA-N
MW367.53 g/mol
LogP3.69
Rot. Bonds14

About N-[2-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2-methylbutoxy]propyl]-2-methylprop-2-enamide

N-[2-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2-methylbutoxy]propyl]-2-methylprop-2-enamide (PubChem CID 158917743) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is N-[2-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2-methylbutoxy]propyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2-methylbutoxy]propyl]-2-methylprop-2-enamide
PubChem CID158917743
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC NameN-[2-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2-methylbutoxy]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)CCC(C)COC(C)C(C)COC(C)CNC(=O)C(=C)C
InChIInChI=1S/C21H37NO4/c1-14(2)20(23)10-9-16(5)12-26-19(8)17(6)13-25-18(7)11-22-21(24)15(3)4/h16-19H,1,3,9-13H2,2,4-8H3,(H,22,24)
InChIKeyZQNOVJFGMWMRSQ-UHFFFAOYSA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-methyl-3-[3-methyl-4-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide
CID 139442661
N-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl]-2-methylprop-2-enamide
CID 175714960
2-methyl-N-[2-methyl-3-[2-[2-methyl-3-(2-methylprop-2-enoylamino)propoxy]ethoxy]propyl]prop-2-enamide
CID 129238388
bis[2-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]-2-oxoethoxy]-2-oxoethyl] butanedioate
CID 101377357
N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 159380399
[2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate
CID 87327562
1-(2-methylprop-2-enoylamino)propan-2-yl benzoate
CID 152756749
hydron;N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 87755917
trimethyl-[2-methyl-3-(2-methylprop-2-enoylamino)propyl]azanium
CID 87943190
potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate
CID 138705740
6-hydroxy-2,10-dimethylundeca-1,10-diene-3,9-dione
CID 159462931
(2,5-dioxopyrrolidin-1-yl) 3-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]ethoxy]propanoate
CID 170195190

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2-methylbutoxy]propyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2-methylbutoxy]propyl]-2-methylprop-2-enamide (CID 158917743) is N-[2-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2-methylbutoxy]propyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2-methylbutoxy]propyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2-methylbutoxy]propyl]-2-methylprop-2-enamide is C=C(C)C(=O)CCC(C)COC(C)C(C)COC(C)CNC(=O)C(=C)C.
What is the InChIKey of N-[2-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2-methylbutoxy]propyl]-2-methylprop-2-enamide?
The InChIKey is ZQNOVJFGMWMRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO4/c1-14(2)20(23)10-9-16(5)12-26-19(8)17(6)13-25-18(7)11-22-21(24)15(3)4/h16-19H,1,3,9-13H2,2,4-8H3,(H,22,24).
What are the key properties of N-[2-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2-methylbutoxy]propyl]-2-methylprop-2-enamide?
N-[2-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2-methylbutoxy]propyl]-2-methylprop-2-enamide has a molecular weight of 367.53 g/mol, XLogP of 3.69, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2-methylbutoxy]propyl]-2-methylprop-2-enamide is sourced from PubChem (CID 158917743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).