4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide

C17H29NO — CID 114161118

IUPAC4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide
SMILESC#CC(CCC)NC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H29NO/c1-6-8-15(7-2)18-16(19)13-9-11-14(12-10-13)17(3,4)5/h2,13-15H,6,8-12H2,1,3-5H3,(H,18,19)
InChIKeyAWYDRJDUGQTDME-UHFFFAOYSA-N
MW263.42 g/mol
LogP3.76
Rot. Bonds4

About 4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide

4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide (PubChem CID 114161118) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide
PubChem CID114161118
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide
SMILESC#CC(CCC)NC(=O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H29NO/c1-6-8-15(7-2)18-16(19)13-9-11-14(12-10-13)17(3,4)5/h2,13-15H,6,8-12H2,1,3-5H3,(H,18,19)
InChIKeyAWYDRJDUGQTDME-UHFFFAOYSA-N
XLogP3.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide (CID 114161118) is 4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide is C#CC(CCC)NC(=O)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide?
The InChIKey is AWYDRJDUGQTDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-6-8-15(7-2)18-16(19)13-9-11-14(12-10-13)17(3,4)5/h2,13-15H,6,8-12H2,1,3-5H3,(H,18,19).
What are the key properties of 4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide?
4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide has a molecular weight of 263.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-hex-1-yn-3-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 114161118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).