N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbut-2-enamide

C13H23NO2 — CID 62526110

IUPACN-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC1(CO)CCC(C)CC1
InChIInChI=1S/C13H23NO2/c1-10(2)8-12(16)14-13(9-15)6-4-11(3)5-7-13/h8,11,15H,4-7,9H2,1-3H3,(H,14,16)
InChIKeyJKTHZIMVUTUSKH-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.01
Rot. Bonds3

About N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbut-2-enamide

N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbut-2-enamide (PubChem CID 62526110) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbut-2-enamide
PubChem CID62526110
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC NameN-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC1(CO)CCC(C)CC1
InChIInChI=1S/C13H23NO2/c1-10(2)8-12(16)14-13(9-15)6-4-11(3)5-7-13/h8,11,15H,4-7,9H2,1-3H3,(H,14,16)
InChIKeyJKTHZIMVUTUSKH-UHFFFAOYSA-N
XLogP2.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.01
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-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbut-2-enamide?
The IUPAC name of N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbut-2-enamide (CID 62526110) is N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbut-2-enamide is CC(C)=CC(=O)NC1(CO)CCC(C)CC1.
What is the InChIKey of N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbut-2-enamide?
The InChIKey is JKTHZIMVUTUSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(2)8-12(16)14-13(9-15)6-4-11(3)5-7-13/h8,11,15H,4-7,9H2,1-3H3,(H,14,16).
What are the key properties of N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbut-2-enamide?
N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbut-2-enamide has a molecular weight of 225.33 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)-4-methylcyclohexyl]-3-methylbut-2-enamide is sourced from PubChem (CID 62526110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).