N-cyclobutyl-5-ethenyl-8-hydroxy-8-methyl-2-propylnona-2,4-dien-6-ynamide

C19H27NO2 — CID 123502053

IUPACN-cyclobutyl-5-ethenyl-8-hydroxy-8-methyl-2-propylnona-2,4-dien-6-ynamide
SMILESC=CC(C#CC(C)(C)O)=CC=C(CCC)C(=O)NC1CCC1
InChIInChI=1S/C19H27NO2/c1-5-8-16(18(21)20-17-9-7-10-17)12-11-15(6-2)13-14-19(3,4)22/h6,11-12,17,22H,2,5,7-10H2,1,3-4H3,(H,20,21)
InChIKeyWUCIWBCAYBOTKO-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.27
Rot. Bonds6

About N-cyclobutyl-5-ethenyl-8-hydroxy-8-methyl-2-propylnona-2,4-dien-6-ynamide

N-cyclobutyl-5-ethenyl-8-hydroxy-8-methyl-2-propylnona-2,4-dien-6-ynamide (PubChem CID 123502053) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is N-cyclobutyl-5-ethenyl-8-hydroxy-8-methyl-2-propylnona-2,4-dien-6-ynamide.

Molecular Properties

Compound NameN-cyclobutyl-5-ethenyl-8-hydroxy-8-methyl-2-propylnona-2,4-dien-6-ynamide
PubChem CID123502053
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC NameN-cyclobutyl-5-ethenyl-8-hydroxy-8-methyl-2-propylnona-2,4-dien-6-ynamide
SMILESC=CC(C#CC(C)(C)O)=CC=C(CCC)C(=O)NC1CCC1
InChIInChI=1S/C19H27NO2/c1-5-8-16(18(21)20-17-9-7-10-17)12-11-15(6-2)13-14-19(3,4)22/h6,11-12,17,22H,2,5,7-10H2,1,3-4H3,(H,20,21)
InChIKeyWUCIWBCAYBOTKO-UHFFFAOYSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-5-ethenyl-8-hydroxy-8-methyl-2-propylnona-2,4-dien-6-ynamide?
The IUPAC name of N-cyclobutyl-5-ethenyl-8-hydroxy-8-methyl-2-propylnona-2,4-dien-6-ynamide (CID 123502053) is N-cyclobutyl-5-ethenyl-8-hydroxy-8-methyl-2-propylnona-2,4-dien-6-ynamide.
What is the SMILES notation for N-cyclobutyl-5-ethenyl-8-hydroxy-8-methyl-2-propylnona-2,4-dien-6-ynamide?
The canonical SMILES for N-cyclobutyl-5-ethenyl-8-hydroxy-8-methyl-2-propylnona-2,4-dien-6-ynamide is C=CC(C#CC(C)(C)O)=CC=C(CCC)C(=O)NC1CCC1.
What is the InChIKey of N-cyclobutyl-5-ethenyl-8-hydroxy-8-methyl-2-propylnona-2,4-dien-6-ynamide?
The InChIKey is WUCIWBCAYBOTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-5-8-16(18(21)20-17-9-7-10-17)12-11-15(6-2)13-14-19(3,4)22/h6,11-12,17,22H,2,5,7-10H2,1,3-4H3,(H,20,21).
What are the key properties of N-cyclobutyl-5-ethenyl-8-hydroxy-8-methyl-2-propylnona-2,4-dien-6-ynamide?
N-cyclobutyl-5-ethenyl-8-hydroxy-8-methyl-2-propylnona-2,4-dien-6-ynamide has a molecular weight of 301.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-5-ethenyl-8-hydroxy-8-methyl-2-propylnona-2,4-dien-6-ynamide is sourced from PubChem (CID 123502053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).