3-oxo-N-(2-oxohexan-3-yl)tridec-12-ynamide

C19H31NO3 — CID 144722149

IUPAC3-oxo-N-(2-oxohexan-3-yl)tridec-12-ynamide
SMILESC#CCCCCCCCCC(=O)CC(=O)NC(CCC)C(C)=O
InChIInChI=1S/C19H31NO3/c1-4-6-7-8-9-10-11-12-14-17(22)15-19(23)20-18(13-5-2)16(3)21/h1,18H,5-15H2,2-3H3,(H,20,23)
InChIKeyLULFJTUKGHNPDX-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.57
Rot. Bonds14

About 3-oxo-N-(2-oxohexan-3-yl)tridec-12-ynamide

3-oxo-N-(2-oxohexan-3-yl)tridec-12-ynamide (PubChem CID 144722149) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is 3-oxo-N-(2-oxohexan-3-yl)tridec-12-ynamide.

Molecular Properties

Compound Name3-oxo-N-(2-oxohexan-3-yl)tridec-12-ynamide
PubChem CID144722149
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name3-oxo-N-(2-oxohexan-3-yl)tridec-12-ynamide
SMILESC#CCCCCCCCCC(=O)CC(=O)NC(CCC)C(C)=O
InChIInChI=1S/C19H31NO3/c1-4-6-7-8-9-10-11-12-14-17(22)15-19(23)20-18(13-5-2)16(3)21/h1,18H,5-15H2,2-3H3,(H,20,23)
InChIKeyLULFJTUKGHNPDX-UHFFFAOYSA-N
XLogP3.57
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(2-oxohexan-3-yl)tridec-12-ynamide?
The IUPAC name of 3-oxo-N-(2-oxohexan-3-yl)tridec-12-ynamide (CID 144722149) is 3-oxo-N-(2-oxohexan-3-yl)tridec-12-ynamide.
What is the SMILES notation for 3-oxo-N-(2-oxohexan-3-yl)tridec-12-ynamide?
The canonical SMILES for 3-oxo-N-(2-oxohexan-3-yl)tridec-12-ynamide is C#CCCCCCCCCC(=O)CC(=O)NC(CCC)C(C)=O.
What is the InChIKey of 3-oxo-N-(2-oxohexan-3-yl)tridec-12-ynamide?
The InChIKey is LULFJTUKGHNPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-4-6-7-8-9-10-11-12-14-17(22)15-19(23)20-18(13-5-2)16(3)21/h1,18H,5-15H2,2-3H3,(H,20,23).
What are the key properties of 3-oxo-N-(2-oxohexan-3-yl)tridec-12-ynamide?
3-oxo-N-(2-oxohexan-3-yl)tridec-12-ynamide has a molecular weight of 321.46 g/mol, XLogP of 3.57, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(2-oxohexan-3-yl)tridec-12-ynamide is sourced from PubChem (CID 144722149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).