N-[(1S)-1-cyclohexyl-2-oxobut-3-enyl]acetamide

C12H19NO2 — CID 142110105

IUPACN-[(1S)-1-cyclohexyl-2-oxobut-3-enyl]acetamide
SMILESC=CC(=O)[C@@H](NC(C)=O)C1CCCCC1
InChIInChI=1S/C12H19NO2/c1-3-11(15)12(13-9(2)14)10-7-5-4-6-8-10/h3,10,12H,1,4-8H2,2H3,(H,13,14)/t12-/m0/s1
InChIKeyCDFZCDNSQCYDAQ-LBPRGKRZSA-N
MW209.29 g/mol
LogP1.83
Rot. Bonds4

About N-[(1S)-1-cyclohexyl-2-oxobut-3-enyl]acetamide

N-[(1S)-1-cyclohexyl-2-oxobut-3-enyl]acetamide (PubChem CID 142110105) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-oxobut-3-enyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-oxobut-3-enyl]acetamide
PubChem CID142110105
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC NameN-[(1S)-1-cyclohexyl-2-oxobut-3-enyl]acetamide
SMILESC=CC(=O)[C@@H](NC(C)=O)C1CCCCC1
InChIInChI=1S/C12H19NO2/c1-3-11(15)12(13-9(2)14)10-7-5-4-6-8-10/h3,10,12H,1,4-8H2,2H3,(H,13,14)/t12-/m0/s1
InChIKeyCDFZCDNSQCYDAQ-LBPRGKRZSA-N
XLogP1.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
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-[(1S)-1-cyclohexyl-2-oxobut-3-enyl]acetamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-oxobut-3-enyl]acetamide (CID 142110105) is N-[(1S)-1-cyclohexyl-2-oxobut-3-enyl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-oxobut-3-enyl]acetamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-oxobut-3-enyl]acetamide is C=CC(=O)[C@@H](NC(C)=O)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-oxobut-3-enyl]acetamide?
The InChIKey is CDFZCDNSQCYDAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-11(15)12(13-9(2)14)10-7-5-4-6-8-10/h3,10,12H,1,4-8H2,2H3,(H,13,14)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-oxobut-3-enyl]acetamide?
N-[(1S)-1-cyclohexyl-2-oxobut-3-enyl]acetamide has a molecular weight of 209.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-oxobut-3-enyl]acetamide is sourced from PubChem (CID 142110105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).