N-(hydroxymethyl)prop-2-enamide;2-methyl-1-(2-methylpropoxy)propane

C12H25NO3 — CID 19738323

IUPACN-(hydroxymethyl)prop-2-enamide;2-methyl-1-(2-methylpropoxy)propane
SMILESC=CC(=O)NCO.CC(C)COCC(C)C
InChIInChI=1S/C8H18O.C4H7NO2/c1-7(2)5-9-6-8(3)4;1-2-4(7)5-3-6/h7-8H,5-6H2,1-4H3;2,6H,1,3H2,(H,5,7)
InChIKeyDZKIHAIRPTVHHA-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.55
Rot. Bonds6

About N-(hydroxymethyl)prop-2-enamide;2-methyl-1-(2-methylpropoxy)propane

N-(hydroxymethyl)prop-2-enamide;2-methyl-1-(2-methylpropoxy)propane (PubChem CID 19738323) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is N-(hydroxymethyl)prop-2-enamide;2-methyl-1-(2-methylpropoxy)propane.

Molecular Properties

Compound NameN-(hydroxymethyl)prop-2-enamide;2-methyl-1-(2-methylpropoxy)propane
PubChem CID19738323
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC NameN-(hydroxymethyl)prop-2-enamide;2-methyl-1-(2-methylpropoxy)propane
SMILESC=CC(=O)NCO.CC(C)COCC(C)C
InChIInChI=1S/C8H18O.C4H7NO2/c1-7(2)5-9-6-8(3)4;1-2-4(7)5-3-6/h7-8H,5-6H2,1-4H3;2,6H,1,3H2,(H,5,7)
InChIKeyDZKIHAIRPTVHHA-UHFFFAOYSA-N
XLogP1.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(hydroxymethyl)prop-2-enamide;2-methyl-1-(2-methylpropoxy)propane?
The IUPAC name of N-(hydroxymethyl)prop-2-enamide;2-methyl-1-(2-methylpropoxy)propane (CID 19738323) is N-(hydroxymethyl)prop-2-enamide;2-methyl-1-(2-methylpropoxy)propane.
What is the SMILES notation for N-(hydroxymethyl)prop-2-enamide;2-methyl-1-(2-methylpropoxy)propane?
The canonical SMILES for N-(hydroxymethyl)prop-2-enamide;2-methyl-1-(2-methylpropoxy)propane is C=CC(=O)NCO.CC(C)COCC(C)C.
What is the InChIKey of N-(hydroxymethyl)prop-2-enamide;2-methyl-1-(2-methylpropoxy)propane?
The InChIKey is DZKIHAIRPTVHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C4H7NO2/c1-7(2)5-9-6-8(3)4;1-2-4(7)5-3-6/h7-8H,5-6H2,1-4H3;2,6H,1,3H2,(H,5,7).
What are the key properties of N-(hydroxymethyl)prop-2-enamide;2-methyl-1-(2-methylpropoxy)propane?
N-(hydroxymethyl)prop-2-enamide;2-methyl-1-(2-methylpropoxy)propane has a molecular weight of 231.34 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxymethyl)prop-2-enamide;2-methyl-1-(2-methylpropoxy)propane is sourced from PubChem (CID 19738323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).