ethane;ethene;2-methylbutane;3,6,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide

C22H45NO — CID 144522274

IUPACethane;ethene;2-methylbutane;3,6,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide
SMILESC=C.CC.CC1CC2CC(CC(C)(C(N)=O)C2)C1C.CCC(C)C
InChIInChI=1S/C13H23NO.C5H12.C2H6.C2H4/c1-8-4-10-5-11(9(8)2)7-13(3,6-10)12(14)15;1-4-5(2)3;2*1-2/h8-11H,4-7H2,1-3H3,(H2,14,15);5H,4H2,1-3H3;1-2H3;1-2H2
InChIKeyBYVAILFOUAYVEG-UHFFFAOYSA-N
MW339.61 g/mol
LogP6.45
Rot. Bonds2

About ethane;ethene;2-methylbutane;3,6,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide

ethane;ethene;2-methylbutane;3,6,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 144522274) has the molecular formula C22H45NO and a molecular weight of 339.61 g/mol. Its IUPAC name is ethane;ethene;2-methylbutane;3,6,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Nameethane;ethene;2-methylbutane;3,6,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide
PubChem CID144522274
Molecular FormulaC22H45NO
Molecular Weight339.61 g/mol
Exact Mass339.35
IUPAC Nameethane;ethene;2-methylbutane;3,6,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide
SMILESC=C.CC.CC1CC2CC(CC(C)(C(N)=O)C2)C1C.CCC(C)C
InChIInChI=1S/C13H23NO.C5H12.C2H6.C2H4/c1-8-4-10-5-11(9(8)2)7-13(3,6-10)12(14)15;1-4-5(2)3;2*1-2/h8-11H,4-7H2,1-3H3,(H2,14,15);5H,4H2,1-3H3;1-2H3;1-2H2
InChIKeyBYVAILFOUAYVEG-UHFFFAOYSA-N
XLogP6.45
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.61
LogP ≤ 56.45
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

3,7-dimethyl-6-[(1-methylcyclopentanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide
CID 144522898
6-hydroxy-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide;piperidin-1-yl(pyrrolidin-1-yl)methanone
CID 143431514
1-chloro-2-methyl-3-methylsulfinylbenzene;3,7-dimethyl-6-[(1-methylcyclopropanecarbonyl)amino]bicyclo[3.3.1]nonane-3-carboxamide;2-methylbutane
CID 144522995
6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
CID 144522571
1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide
CID 144522442
N-[7-[amino(cyclobutylidene)methyl]-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]-1-methylcyclohexane-1-carboxamide;2-methylbutane;8-methylsulfanylquinoline
CID 144522548
(2R,3S)-2,3-dimethylbicyclo[3.1.1]heptane;ethane
CID 144841146
bicyclo[1.1.0]butane;ethane;2-methylbutane
CID 142057154
2-[(1S,2R)-2-methylcyclopropyl]acetamide
CID 93476800
2-adamantyloxymethyl 2-methylbutanoate;ethane
CID 91040572
2-methyladamantane-1-carboxamide
CID 18421545
(3R)-2,3-dimethylbicyclo[3.1.1]heptane
CID 143253423

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;2-methylbutane;3,6,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of ethane;ethene;2-methylbutane;3,6,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide (CID 144522274) is ethane;ethene;2-methylbutane;3,6,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for ethane;ethene;2-methylbutane;3,6,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for ethane;ethene;2-methylbutane;3,6,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide is C=C.CC.CC1CC2CC(CC(C)(C(N)=O)C2)C1C.CCC(C)C.
What is the InChIKey of ethane;ethene;2-methylbutane;3,6,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is BYVAILFOUAYVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO.C5H12.C2H6.C2H4/c1-8-4-10-5-11(9(8)2)7-13(3,6-10)12(14)15;1-4-5(2)3;2*1-2/h8-11H,4-7H2,1-3H3,(H2,14,15);5H,4H2,1-3H3;1-2H3;1-2H2.
What are the key properties of ethane;ethene;2-methylbutane;3,6,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide?
ethane;ethene;2-methylbutane;3,6,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 339.61 g/mol, XLogP of 6.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;2-methylbutane;3,6,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 144522274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).