N-hex-5-ynyl-1-methylcyclohexane-1-carboxamide

C14H23NO — CID 105056307

IUPACN-hex-5-ynyl-1-methylcyclohexane-1-carboxamide
SMILESC#CCCCCNC(=O)C1(C)CCCCC1
InChIInChI=1S/C14H23NO/c1-3-4-5-9-12-15-13(16)14(2)10-7-6-8-11-14/h1H,4-12H2,2H3,(H,15,16)
InChIKeyQPHYIJUKKHFGBB-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.88
Rot. Bonds5

About N-hex-5-ynyl-1-methylcyclohexane-1-carboxamide

N-hex-5-ynyl-1-methylcyclohexane-1-carboxamide (PubChem CID 105056307) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is N-hex-5-ynyl-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-hex-5-ynyl-1-methylcyclohexane-1-carboxamide
PubChem CID105056307
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC NameN-hex-5-ynyl-1-methylcyclohexane-1-carboxamide
SMILESC#CCCCCNC(=O)C1(C)CCCCC1
InChIInChI=1S/C14H23NO/c1-3-4-5-9-12-15-13(16)14(2)10-7-6-8-11-14/h1H,4-12H2,2H3,(H,15,16)
InChIKeyQPHYIJUKKHFGBB-UHFFFAOYSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-ynyl-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-hex-5-ynyl-1-methylcyclohexane-1-carboxamide (CID 105056307) is N-hex-5-ynyl-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-hex-5-ynyl-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-hex-5-ynyl-1-methylcyclohexane-1-carboxamide is C#CCCCCNC(=O)C1(C)CCCCC1.
What is the InChIKey of N-hex-5-ynyl-1-methylcyclohexane-1-carboxamide?
The InChIKey is QPHYIJUKKHFGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-3-4-5-9-12-15-13(16)14(2)10-7-6-8-11-14/h1H,4-12H2,2H3,(H,15,16).
What are the key properties of N-hex-5-ynyl-1-methylcyclohexane-1-carboxamide?
N-hex-5-ynyl-1-methylcyclohexane-1-carboxamide has a molecular weight of 221.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-ynyl-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 105056307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).