1-methyl-3-prop-2-enoyl-azacyclotridecan-2-one

C16H27NO2 — CID 141023538

IUPAC1-methyl-3-prop-2-enoyl-azacyclotridecan-2-one
SMILESC=CC(=O)C1CCCCCCCCCCN(C)C1=O
InChIInChI=1S/C16H27NO2/c1-3-15(18)14-12-10-8-6-4-5-7-9-11-13-17(2)16(14)19/h3,14H,1,4-13H2,2H3
InChIKeyHQFJBVJSGLBKNF-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.34
Rot. Bonds2

About 1-methyl-3-prop-2-enoyl-azacyclotridecan-2-one

1-methyl-3-prop-2-enoyl-azacyclotridecan-2-one (PubChem CID 141023538) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-methyl-3-prop-2-enoyl-azacyclotridecan-2-one.

Molecular Properties

Compound Name1-methyl-3-prop-2-enoyl-azacyclotridecan-2-one
PubChem CID141023538
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name1-methyl-3-prop-2-enoyl-azacyclotridecan-2-one
SMILESC=CC(=O)C1CCCCCCCCCCN(C)C1=O
InChIInChI=1S/C16H27NO2/c1-3-15(18)14-12-10-8-6-4-5-7-9-11-13-17(2)16(14)19/h3,14H,1,4-13H2,2H3
InChIKeyHQFJBVJSGLBKNF-UHFFFAOYSA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
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'}

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Related Compounds

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CID 162898578
N-but-3-enyl-N-methyl-2-oxocyclohexane-1-carboxamide
CID 10656018
N,N,2-triethyldec-9-enamide
CID 17825007
N,N-diethyl-2-methylundec-10-enamide
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3-Prop-2-enoyl-azacyclotridecan-2-one
CID 19763467
3-(2-Methylprop-2-enoyl)-azacyclotridecan-2-one
CID 19812196
1-Hexadec-15-enyl-6-tetradecyl-azacyclotricosane-2,23-dione
CID 20565282
3-Prop-2-enyl-azacyclotetradecane-2,4-dione
CID 67851804
(3R)-3-hept-6-enyl-1-piperidin-1-ylpentane-1,4-dione
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1-(9-Methyl-8-oxododecyl)pyrrole-2,5-dione
CID 122493730
N-methyl-N-[(6R)-6-[3-[methyl(prop-2-enoyl)amino]propyl]-8-oxodec-9-enyl]prop-2-enamide
CID 126538691

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-prop-2-enoyl-azacyclotridecan-2-one?
The IUPAC name of 1-methyl-3-prop-2-enoyl-azacyclotridecan-2-one (CID 141023538) is 1-methyl-3-prop-2-enoyl-azacyclotridecan-2-one.
What is the SMILES notation for 1-methyl-3-prop-2-enoyl-azacyclotridecan-2-one?
The canonical SMILES for 1-methyl-3-prop-2-enoyl-azacyclotridecan-2-one is C=CC(=O)C1CCCCCCCCCCN(C)C1=O.
What is the InChIKey of 1-methyl-3-prop-2-enoyl-azacyclotridecan-2-one?
The InChIKey is HQFJBVJSGLBKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-3-15(18)14-12-10-8-6-4-5-7-9-11-13-17(2)16(14)19/h3,14H,1,4-13H2,2H3.
What are the key properties of 1-methyl-3-prop-2-enoyl-azacyclotridecan-2-one?
1-methyl-3-prop-2-enoyl-azacyclotridecan-2-one has a molecular weight of 265.40 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-prop-2-enoyl-azacyclotridecan-2-one is sourced from PubChem (CID 141023538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).