N-[(E,2S)-1-oxohept-4-en-2-yl]formamide

C8H13NO2 — CID 89064260

IUPACN-[(E,2S)-1-oxohept-4-en-2-yl]formamide
SMILESCC/C=C/C[C@@H](C=O)NC=O
InChIInChI=1S/C8H13NO2/c1-2-3-4-5-8(6-10)9-7-11/h3-4,6-8H,2,5H2,1H3,(H,9,11)/b4-3+/t8-/m0/s1
InChIKeyLKGPPKUWHIAOLZ-RTMURIBGSA-N
MW155.20 g/mol
LogP0.66
Rot. Bonds6

About N-[(E,2S)-1-oxohept-4-en-2-yl]formamide

N-[(E,2S)-1-oxohept-4-en-2-yl]formamide (PubChem CID 89064260) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is N-[(E,2S)-1-oxohept-4-en-2-yl]formamide.

Molecular Properties

Compound NameN-[(E,2S)-1-oxohept-4-en-2-yl]formamide
PubChem CID89064260
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC NameN-[(E,2S)-1-oxohept-4-en-2-yl]formamide
SMILESCC/C=C/C[C@@H](C=O)NC=O
InChIInChI=1S/C8H13NO2/c1-2-3-4-5-8(6-10)9-7-11/h3-4,6-8H,2,5H2,1H3,(H,9,11)/b4-3+/t8-/m0/s1
InChIKeyLKGPPKUWHIAOLZ-RTMURIBGSA-N
XLogP0.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-1-oxohept-4-en-2-yl]formamide?
The IUPAC name of N-[(E,2S)-1-oxohept-4-en-2-yl]formamide (CID 89064260) is N-[(E,2S)-1-oxohept-4-en-2-yl]formamide.
What is the SMILES notation for N-[(E,2S)-1-oxohept-4-en-2-yl]formamide?
The canonical SMILES for N-[(E,2S)-1-oxohept-4-en-2-yl]formamide is CC/C=C/C[C@@H](C=O)NC=O.
What is the InChIKey of N-[(E,2S)-1-oxohept-4-en-2-yl]formamide?
The InChIKey is LKGPPKUWHIAOLZ-RTMURIBGSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-3-4-5-8(6-10)9-7-11/h3-4,6-8H,2,5H2,1H3,(H,9,11)/b4-3+/t8-/m0/s1.
What are the key properties of N-[(E,2S)-1-oxohept-4-en-2-yl]formamide?
N-[(E,2S)-1-oxohept-4-en-2-yl]formamide has a molecular weight of 155.20 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-1-oxohept-4-en-2-yl]formamide is sourced from PubChem (CID 89064260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).