ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol

C22H45N3O3 — CID 167447993

IUPACethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol
SMILESCC.CC(C)CO.CCC(=O)CCc1cn(CC(C)(C)OCCC(C)C)nn1
InChIInChI=1S/C16H29N3O2.C4H10O.C2H6/c1-6-15(20)8-7-14-11-19(18-17-14)12-16(4,5)21-10-9-13(2)3;1-4(2)3-5;1-2/h11,13H,6-10,12H2,1-5H3;4-5H,3H2,1-2H3;1-2H3
InChIKeyBJUSLRADZQNLAS-UHFFFAOYSA-N
MW399.62 g/mol
LogP4.69
Rot. Bonds11

About ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol

ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol (PubChem CID 167447993) has the molecular formula C22H45N3O3 and a molecular weight of 399.62 g/mol. Its IUPAC name is ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol.

Molecular Properties

Compound Nameethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol
PubChem CID167447993
Molecular FormulaC22H45N3O3
Molecular Weight399.62 g/mol
Exact Mass399.35
IUPAC Nameethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol
SMILESCC.CC(C)CO.CCC(=O)CCc1cn(CC(C)(C)OCCC(C)C)nn1
InChIInChI=1S/C16H29N3O2.C4H10O.C2H6/c1-6-15(20)8-7-14-11-19(18-17-14)12-16(4,5)21-10-9-13(2)3;1-4(2)3-5;1-2/h11,13H,6-10,12H2,1-5H3;4-5H,3H2,1-2H3;1-2H3
InChIKeyBJUSLRADZQNLAS-UHFFFAOYSA-N
XLogP4.69
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol
CID 167448139
ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol
CID 167491560
4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide
CID 142346814
3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid
CID 107460705
2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one
CID 155411554
3-methyl-3-[4-[2-methyl-2-(3-methylbutoxy)propyl]triazol-1-yl]butan-1-ol
CID 178017263
propanamide;2,2,4-trimethyl-4-(3-methylbutoxy)pentane
CID 167513215
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane
CID 172563497
ethane;ethanol;hydrogen peroxide;4-(methoxymethyl)-1-(2,2,4-trimethylpentyl)triazole
CID 167448164
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
1-(3-methylbutyl)-4-propyltriazole
CID 68679793

Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol?
The IUPAC name of ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol (CID 167447993) is ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol.
What is the SMILES notation for ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol?
The canonical SMILES for ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol is CC.CC(C)CO.CCC(=O)CCc1cn(CC(C)(C)OCCC(C)C)nn1.
What is the InChIKey of ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol?
The InChIKey is BJUSLRADZQNLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2.C4H10O.C2H6/c1-6-15(20)8-7-14-11-19(18-17-14)12-16(4,5)21-10-9-13(2)3;1-4(2)3-5;1-2/h11,13H,6-10,12H2,1-5H3;4-5H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol?
ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol has a molecular weight of 399.62 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol is sourced from PubChem (CID 167447993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).