2,3-dimethylbutane;ethane;4-N-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl]cyclohexane-1,4-dicarboxamide;2,5,5,7-tetramethyloct-3-yne;2,2,4-trimethylpentan-1-ol

C42H86N2O5 — CID 166130814

IUPAC2,3-dimethylbutane;ethane;4-N-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl]cyclohexane-1,4-dicarboxamide;2,5,5,7-tetramethyloct-3-yne;2,2,4-trimethylpentan-1-ol
SMILESCC.CC(C)(CO)OCCNC(=O)C1CCC(C(N)=O)CC1.CC(C)C#CC(C)(C)CC(C)C.CC(C)C(C)C.CC(C)CC(C)(C)CO
InChIInChI=1S/C14H26N2O4.C12H22.C8H18O.C6H14.C2H6/c1-14(2,9-17)20-8-7-16-13(19)11-5-3-10(4-6-11)12(15)18;1-10(2)7-8-12(5,6)9-11(3)4;1-7(2)5-8(3,4)6-9;1-5(2)6(3)4;1-2/h10-11,17H,3-9H2,1-2H3,(H2,15,18)(H,16,19);10-11H,9H2,1-6H3;7,9H,5-6H2,1-4H3;5-6H,1-4H3;1-2H3
InChIKeyGNHUUMOSHDFTRX-UHFFFAOYSA-N
MW699.16 g/mol
LogP9.28
Rot. Bonds13

About 2,3-dimethylbutane;ethane;4-N-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl]cyclohexane-1,4-dicarboxamide;2,5,5,7-tetramethyloct-3-yne;2,2,4-trimethylpentan-1-ol

2,3-dimethylbutane;ethane;4-N-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl]cyclohexane-1,4-dicarboxamide;2,5,5,7-tetramethyloct-3-yne;2,2,4-trimethylpentan-1-ol (PubChem CID 166130814) has the molecular formula C42H86N2O5 and a molecular weight of 699.16 g/mol. Its IUPAC name is 2,3-dimethylbutane;ethane;4-N-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl]cyclohexane-1,4-dicarboxamide;2,5,5,7-tetramethyloct-3-yne;2,2,4-trimethylpentan-1-ol.

Molecular Properties

Compound Name2,3-dimethylbutane;ethane;4-N-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl]cyclohexane-1,4-dicarboxamide;2,5,5,7-tetramethyloct-3-yne;2,2,4-trimethylpentan-1-ol
PubChem CID166130814
Molecular FormulaC42H86N2O5
Molecular Weight699.16 g/mol
Exact Mass698.65
IUPAC Name2,3-dimethylbutane;ethane;4-N-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl]cyclohexane-1,4-dicarboxamide;2,5,5,7-tetramethyloct-3-yne;2,2,4-trimethylpentan-1-ol
SMILESCC.CC(C)(CO)OCCNC(=O)C1CCC(C(N)=O)CC1.CC(C)C#CC(C)(C)CC(C)C.CC(C)C(C)C.CC(C)CC(C)(C)CO
InChIInChI=1S/C14H26N2O4.C12H22.C8H18O.C6H14.C2H6/c1-14(2,9-17)20-8-7-16-13(19)11-5-3-10(4-6-11)12(15)18;1-10(2)7-8-12(5,6)9-11(3)4;1-7(2)5-8(3,4)6-9;1-5(2)6(3)4;1-2/h10-11,17H,3-9H2,1-2H3,(H2,15,18)(H,16,19);10-11H,9H2,1-6H3;7,9H,5-6H2,1-4H3;5-6H,1-4H3;1-2H3
InChIKeyGNHUUMOSHDFTRX-UHFFFAOYSA-N
XLogP9.28
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.16
LogP ≤ 59.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2,3-dimethylbutane;ethane;4-N-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl]cyclohexane-1,4-dicarboxamide;2,5,5,7-tetramethyloct-3-yne;2,2,4-trimethylpentan-1-ol?
The IUPAC name of 2,3-dimethylbutane;ethane;4-N-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl]cyclohexane-1,4-dicarboxamide;2,5,5,7-tetramethyloct-3-yne;2,2,4-trimethylpentan-1-ol (CID 166130814) is 2,3-dimethylbutane;ethane;4-N-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl]cyclohexane-1,4-dicarboxamide;2,5,5,7-tetramethyloct-3-yne;2,2,4-trimethylpentan-1-ol.
What is the SMILES notation for 2,3-dimethylbutane;ethane;4-N-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl]cyclohexane-1,4-dicarboxamide;2,5,5,7-tetramethyloct-3-yne;2,2,4-trimethylpentan-1-ol?
The canonical SMILES for 2,3-dimethylbutane;ethane;4-N-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl]cyclohexane-1,4-dicarboxamide;2,5,5,7-tetramethyloct-3-yne;2,2,4-trimethylpentan-1-ol is CC.CC(C)(CO)OCCNC(=O)C1CCC(C(N)=O)CC1.CC(C)C#CC(C)(C)CC(C)C.CC(C)C(C)C.CC(C)CC(C)(C)CO.
What is the InChIKey of 2,3-dimethylbutane;ethane;4-N-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl]cyclohexane-1,4-dicarboxamide;2,5,5,7-tetramethyloct-3-yne;2,2,4-trimethylpentan-1-ol?
The InChIKey is GNHUUMOSHDFTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4.C12H22.C8H18O.C6H14.C2H6/c1-14(2,9-17)20-8-7-16-13(19)11-5-3-10(4-6-11)12(15)18;1-10(2)7-8-12(5,6)9-11(3)4;1-7(2)5-8(3,4)6-9;1-5(2)6(3)4;1-2/h10-11,17H,3-9H2,1-2H3,(H2,15,18)(H,16,19);10-11H,9H2,1-6H3;7,9H,5-6H2,1-4H3;5-6H,1-4H3;1-2H3.
What are the key properties of 2,3-dimethylbutane;ethane;4-N-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl]cyclohexane-1,4-dicarboxamide;2,5,5,7-tetramethyloct-3-yne;2,2,4-trimethylpentan-1-ol?
2,3-dimethylbutane;ethane;4-N-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl]cyclohexane-1,4-dicarboxamide;2,5,5,7-tetramethyloct-3-yne;2,2,4-trimethylpentan-1-ol has a molecular weight of 699.16 g/mol, XLogP of 9.28, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane;ethane;4-N-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl]cyclohexane-1,4-dicarboxamide;2,5,5,7-tetramethyloct-3-yne;2,2,4-trimethylpentan-1-ol is sourced from PubChem (CID 166130814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).