2-methyl-5-(4-oxobutylamino)cyclohex-3-ene-1-carbaldehyde

C12H19NO2 — CID 166993430

IUPAC2-methyl-5-(4-oxobutylamino)cyclohex-3-ene-1-carbaldehyde
SMILESCC1C=CC(NCCCC=O)CC1C=O
InChIInChI=1S/C12H19NO2/c1-10-4-5-12(8-11(10)9-15)13-6-2-3-7-14/h4-5,7,9-13H,2-3,6,8H2,1H3
InChIKeyOPKPPUUKFFQHLT-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.33
Rot. Bonds6

About 2-methyl-5-(4-oxobutylamino)cyclohex-3-ene-1-carbaldehyde

2-methyl-5-(4-oxobutylamino)cyclohex-3-ene-1-carbaldehyde (PubChem CID 166993430) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-methyl-5-(4-oxobutylamino)cyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-(4-oxobutylamino)cyclohex-3-ene-1-carbaldehyde
PubChem CID166993430
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-methyl-5-(4-oxobutylamino)cyclohex-3-ene-1-carbaldehyde
SMILESCC1C=CC(NCCCC=O)CC1C=O
InChIInChI=1S/C12H19NO2/c1-10-4-5-12(8-11(10)9-15)13-6-2-3-7-14/h4-5,7,9-13H,2-3,6,8H2,1H3
InChIKeyOPKPPUUKFFQHLT-UHFFFAOYSA-N
XLogP1.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-oxobutylamino)cyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 2-methyl-5-(4-oxobutylamino)cyclohex-3-ene-1-carbaldehyde (CID 166993430) is 2-methyl-5-(4-oxobutylamino)cyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 2-methyl-5-(4-oxobutylamino)cyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 2-methyl-5-(4-oxobutylamino)cyclohex-3-ene-1-carbaldehyde is CC1C=CC(NCCCC=O)CC1C=O.
What is the InChIKey of 2-methyl-5-(4-oxobutylamino)cyclohex-3-ene-1-carbaldehyde?
The InChIKey is OPKPPUUKFFQHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-10-4-5-12(8-11(10)9-15)13-6-2-3-7-14/h4-5,7,9-13H,2-3,6,8H2,1H3.
What are the key properties of 2-methyl-5-(4-oxobutylamino)cyclohex-3-ene-1-carbaldehyde?
2-methyl-5-(4-oxobutylamino)cyclohex-3-ene-1-carbaldehyde has a molecular weight of 209.29 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-oxobutylamino)cyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 166993430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).