N-tert-butyl-2,6,6-trimethylcyclohex-3-ene-1-carboxamide

C14H25NO — CID 45097784

IUPACN-tert-butyl-2,6,6-trimethylcyclohex-3-ene-1-carboxamide
SMILESCC1C=CCC(C)(C)C1C(=O)NC(C)(C)C
InChIInChI=1S/C14H25NO/c1-10-8-7-9-14(5,6)11(10)12(16)15-13(2,3)4/h7-8,10-11H,9H2,1-6H3,(H,15,16)
InChIKeyBZJURNOVSWXOLF-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.14
Rot. Bonds1

About N-tert-butyl-2,6,6-trimethylcyclohex-3-ene-1-carboxamide

N-tert-butyl-2,6,6-trimethylcyclohex-3-ene-1-carboxamide (PubChem CID 45097784) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is N-tert-butyl-2,6,6-trimethylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2,6,6-trimethylcyclohex-3-ene-1-carboxamide
PubChem CID45097784
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC NameN-tert-butyl-2,6,6-trimethylcyclohex-3-ene-1-carboxamide
SMILESCC1C=CCC(C)(C)C1C(=O)NC(C)(C)C
InChIInChI=1S/C14H25NO/c1-10-8-7-9-14(5,6)11(10)12(16)15-13(2,3)4/h7-8,10-11H,9H2,1-6H3,(H,15,16)
InChIKeyBZJURNOVSWXOLF-UHFFFAOYSA-N
XLogP3.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone
CID 66809990
3,4-dimethyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)hexane-1,5-dione
CID 118198184
4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one
CID 66790486
tris[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] benzene-1,3,5-tricarboxylate
CID 69261130
(3S)-3-(furan-2-ylmethylamino)-1-[(1R,2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one
CID 98228893
(4E)-N-tert-butylbicyclo[6.1.0]non-4-ene-9-carboxamide
CID 134331533
N-tert-butylcyclooctanecarboxamide
CID 65022804
[(2E)-5-(2,2-dimethylpropanoyl)-5-methylcyclooct-2-en-1-yl] N-tert-butylcarbamate
CID 155458431
4-acetyl-N-tert-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 75251149
4-dodecylsulfanyl-4-methylpentan-2-one;ethyl 2-[[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]amino]-3-[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl]sulfanylpropanoate
CID 154942905
(1R,6S)-N-tert-butylbicyclo[4.1.0]heptane-7-carboxamide
CID 758027
N-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 78981963

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,6,6-trimethylcyclohex-3-ene-1-carboxamide?
The IUPAC name of N-tert-butyl-2,6,6-trimethylcyclohex-3-ene-1-carboxamide (CID 45097784) is N-tert-butyl-2,6,6-trimethylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-tert-butyl-2,6,6-trimethylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-tert-butyl-2,6,6-trimethylcyclohex-3-ene-1-carboxamide is CC1C=CCC(C)(C)C1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2,6,6-trimethylcyclohex-3-ene-1-carboxamide?
The InChIKey is BZJURNOVSWXOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-10-8-7-9-14(5,6)11(10)12(16)15-13(2,3)4/h7-8,10-11H,9H2,1-6H3,(H,15,16).
What are the key properties of N-tert-butyl-2,6,6-trimethylcyclohex-3-ene-1-carboxamide?
N-tert-butyl-2,6,6-trimethylcyclohex-3-ene-1-carboxamide has a molecular weight of 223.36 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,6,6-trimethylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 45097784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).