N-(6-oxohexyl)-N-prop-2-enoylpropanamide

C12H19NO3 — CID 129290044

IUPACN-(6-oxohexyl)-N-prop-2-enoylpropanamide
SMILESC=CC(=O)N(CCCCCC=O)C(=O)CC
InChIInChI=1S/C12H19NO3/c1-3-11(15)13(12(16)4-2)9-7-5-6-8-10-14/h3,10H,1,4-9H2,2H3
InChIKeySHMDSGSVELQIKN-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.70
Rot. Bonds8

About N-(6-oxohexyl)-N-prop-2-enoylpropanamide

N-(6-oxohexyl)-N-prop-2-enoylpropanamide (PubChem CID 129290044) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is N-(6-oxohexyl)-N-prop-2-enoylpropanamide.

Molecular Properties

Compound NameN-(6-oxohexyl)-N-prop-2-enoylpropanamide
PubChem CID129290044
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC NameN-(6-oxohexyl)-N-prop-2-enoylpropanamide
SMILESC=CC(=O)N(CCCCCC=O)C(=O)CC
InChIInChI=1S/C12H19NO3/c1-3-11(15)13(12(16)4-2)9-7-5-6-8-10-14/h3,10H,1,4-9H2,2H3
InChIKeySHMDSGSVELQIKN-UHFFFAOYSA-N
XLogP1.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-oxohexyl)-N-prop-2-enoylpropanamide?
The IUPAC name of N-(6-oxohexyl)-N-prop-2-enoylpropanamide (CID 129290044) is N-(6-oxohexyl)-N-prop-2-enoylpropanamide.
What is the SMILES notation for N-(6-oxohexyl)-N-prop-2-enoylpropanamide?
The canonical SMILES for N-(6-oxohexyl)-N-prop-2-enoylpropanamide is C=CC(=O)N(CCCCCC=O)C(=O)CC.
What is the InChIKey of N-(6-oxohexyl)-N-prop-2-enoylpropanamide?
The InChIKey is SHMDSGSVELQIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-11(15)13(12(16)4-2)9-7-5-6-8-10-14/h3,10H,1,4-9H2,2H3.
What are the key properties of N-(6-oxohexyl)-N-prop-2-enoylpropanamide?
N-(6-oxohexyl)-N-prop-2-enoylpropanamide has a molecular weight of 225.29 g/mol, XLogP of 1.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-oxohexyl)-N-prop-2-enoylpropanamide is sourced from PubChem (CID 129290044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).