N-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide

C13H19NO — CID 115647412

IUPACN-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide
SMILESC#CCC(CC)NC(=O)C1CC=CCC1
InChIInChI=1S/C13H19NO/c1-3-8-12(4-2)14-13(15)11-9-6-5-7-10-11/h1,5-6,11-12H,4,7-10H2,2H3,(H,14,15)
InChIKeyWSHZNCCQQJHVPH-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.26
Rot. Bonds4

About N-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide

N-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide (PubChem CID 115647412) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is N-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide
PubChem CID115647412
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC NameN-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide
SMILESC#CCC(CC)NC(=O)C1CC=CCC1
InChIInChI=1S/C13H19NO/c1-3-8-12(4-2)14-13(15)11-9-6-5-7-10-11/h1,5-6,11-12H,4,7-10H2,2H3,(H,14,15)
InChIKeyWSHZNCCQQJHVPH-UHFFFAOYSA-N
XLogP2.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide?
The IUPAC name of N-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide (CID 115647412) is N-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide is C#CCC(CC)NC(=O)C1CC=CCC1.
What is the InChIKey of N-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide?
The InChIKey is WSHZNCCQQJHVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-3-8-12(4-2)14-13(15)11-9-6-5-7-10-11/h1,5-6,11-12H,4,7-10H2,2H3,(H,14,15).
What are the key properties of N-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide?
N-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide has a molecular weight of 205.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 115647412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).