N-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]acetamide

C13H23NO — CID 123257281

IUPACN-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]acetamide
SMILESCNC(=O)C=C1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H23NO/c1-9(2)12-6-5-10(3)7-11(12)8-13(15)14-4/h8-10,12H,5-7H2,1-4H3,(H,14,15)/t10-,12+/m1/s1
InChIKeyBOJFITUKMOKRSD-PWSUYJOCSA-N
MW209.33 g/mol
LogP2.75
Rot. Bonds2

About N-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]acetamide

N-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]acetamide (PubChem CID 123257281) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is N-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]acetamide.

Molecular Properties

Compound NameN-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]acetamide
PubChem CID123257281
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC NameN-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]acetamide
SMILESCNC(=O)C=C1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H23NO/c1-9(2)12-6-5-10(3)7-11(12)8-13(15)14-4/h8-10,12H,5-7H2,1-4H3,(H,14,15)/t10-,12+/m1/s1
InChIKeyBOJFITUKMOKRSD-PWSUYJOCSA-N
XLogP2.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]acetamide?
The IUPAC name of N-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]acetamide (CID 123257281) is N-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]acetamide.
What is the SMILES notation for N-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]acetamide?
The canonical SMILES for N-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]acetamide is CNC(=O)C=C1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of N-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]acetamide?
The InChIKey is BOJFITUKMOKRSD-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H23NO/c1-9(2)12-6-5-10(3)7-11(12)8-13(15)14-4/h8-10,12H,5-7H2,1-4H3,(H,14,15)/t10-,12+/m1/s1.
What are the key properties of N-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]acetamide?
N-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]acetamide has a molecular weight of 209.33 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]acetamide is sourced from PubChem (CID 123257281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).