3-(2-methylprop-2-enoyl)-azacyclotridecan-2-one

C16H27NO2 — CID 19812196

IUPAC3-(2-methylprop-2-enoyl)-azacyclotridecan-2-one
SMILESC=C(C)C(=O)C1CCCCCCCCCCNC1=O
InChIInChI=1S/C16H27NO2/c1-13(2)15(18)14-11-9-7-5-3-4-6-8-10-12-17-16(14)19/h14H,1,3-12H2,2H3,(H,17,19)
InChIKeyRTIGVVTVOVAKJK-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.39
Rot. Bonds2

About 3-(2-methylprop-2-enoyl)-azacyclotridecan-2-one

3-(2-methylprop-2-enoyl)-azacyclotridecan-2-one (PubChem CID 19812196) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoyl)-azacyclotridecan-2-one.

Molecular Properties

Compound Name3-(2-methylprop-2-enoyl)-azacyclotridecan-2-one
PubChem CID19812196
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name3-(2-methylprop-2-enoyl)-azacyclotridecan-2-one
SMILESC=C(C)C(=O)C1CCCCCCCCCCNC1=O
InChIInChI=1S/C16H27NO2/c1-13(2)15(18)14-11-9-7-5-3-4-6-8-10-12-17-16(14)19/h14H,1,3-12H2,2H3,(H,17,19)
InChIKeyRTIGVVTVOVAKJK-UHFFFAOYSA-N
XLogP3.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(2-methylprop-2-enoyl)-azacyclotridecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoyl)-azacyclotridecan-2-one?
The IUPAC name of 3-(2-methylprop-2-enoyl)-azacyclotridecan-2-one (CID 19812196) is 3-(2-methylprop-2-enoyl)-azacyclotridecan-2-one.
What is the SMILES notation for 3-(2-methylprop-2-enoyl)-azacyclotridecan-2-one?
The canonical SMILES for 3-(2-methylprop-2-enoyl)-azacyclotridecan-2-one is C=C(C)C(=O)C1CCCCCCCCCCNC1=O.
What is the InChIKey of 3-(2-methylprop-2-enoyl)-azacyclotridecan-2-one?
The InChIKey is RTIGVVTVOVAKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-13(2)15(18)14-11-9-7-5-3-4-6-8-10-12-17-16(14)19/h14H,1,3-12H2,2H3,(H,17,19).
What are the key properties of 3-(2-methylprop-2-enoyl)-azacyclotridecan-2-one?
3-(2-methylprop-2-enoyl)-azacyclotridecan-2-one has a molecular weight of 265.40 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoyl)-azacyclotridecan-2-one is sourced from PubChem (CID 19812196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).