ethane;2-hydroxy-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide;1-methoxy-3-methylbutane;3-methylbutan-1-ol

C25H57NO4 — CID 142464554

IUPACethane;2-hydroxy-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide;1-methoxy-3-methylbutane;3-methylbutan-1-ol
SMILESCC.CC(C)C(C)(C)CC(C)(C)NC(=O)CO.CC(C)CCO.COCCC(C)C
InChIInChI=1S/C12H25NO2.C6H14O.C5H12O.C2H6/c1-9(2)11(3,4)8-12(5,6)13-10(15)7-14;1-6(2)4-5-7-3;1-5(2)3-4-6;1-2/h9,14H,7-8H2,1-6H3,(H,13,15);6H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3;1-2H3
InChIKeyCZPCEVGSKLAYDX-UHFFFAOYSA-N
MW435.73 g/mol
LogP5.68
Rot. Bonds10

About ethane;2-hydroxy-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide;1-methoxy-3-methylbutane;3-methylbutan-1-ol

ethane;2-hydroxy-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide;1-methoxy-3-methylbutane;3-methylbutan-1-ol (PubChem CID 142464554) has the molecular formula C25H57NO4 and a molecular weight of 435.73 g/mol. Its IUPAC name is ethane;2-hydroxy-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide;1-methoxy-3-methylbutane;3-methylbutan-1-ol.

Molecular Properties

Compound Nameethane;2-hydroxy-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide;1-methoxy-3-methylbutane;3-methylbutan-1-ol
PubChem CID142464554
Molecular FormulaC25H57NO4
Molecular Weight435.73 g/mol
Exact Mass435.43
IUPAC Nameethane;2-hydroxy-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide;1-methoxy-3-methylbutane;3-methylbutan-1-ol
SMILESCC.CC(C)C(C)(C)CC(C)(C)NC(=O)CO.CC(C)CCO.COCCC(C)C
InChIInChI=1S/C12H25NO2.C6H14O.C5H12O.C2H6/c1-9(2)11(3,4)8-12(5,6)13-10(15)7-14;1-6(2)4-5-7-3;1-5(2)3-4-6;1-2/h9,14H,7-8H2,1-6H3,(H,13,15);6H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3;1-2H3
InChIKeyCZPCEVGSKLAYDX-UHFFFAOYSA-N
XLogP5.68
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.73
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide;1-methoxy-3-methylbutane;3-methylbutan-1-ol?
The IUPAC name of ethane;2-hydroxy-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide;1-methoxy-3-methylbutane;3-methylbutan-1-ol (CID 142464554) is ethane;2-hydroxy-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide;1-methoxy-3-methylbutane;3-methylbutan-1-ol.
What is the SMILES notation for ethane;2-hydroxy-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide;1-methoxy-3-methylbutane;3-methylbutan-1-ol?
The canonical SMILES for ethane;2-hydroxy-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide;1-methoxy-3-methylbutane;3-methylbutan-1-ol is CC.CC(C)C(C)(C)CC(C)(C)NC(=O)CO.CC(C)CCO.COCCC(C)C.
What is the InChIKey of ethane;2-hydroxy-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide;1-methoxy-3-methylbutane;3-methylbutan-1-ol?
The InChIKey is CZPCEVGSKLAYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2.C6H14O.C5H12O.C2H6/c1-9(2)11(3,4)8-12(5,6)13-10(15)7-14;1-6(2)4-5-7-3;1-5(2)3-4-6;1-2/h9,14H,7-8H2,1-6H3,(H,13,15);6H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;2-hydroxy-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide;1-methoxy-3-methylbutane;3-methylbutan-1-ol?
ethane;2-hydroxy-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide;1-methoxy-3-methylbutane;3-methylbutan-1-ol has a molecular weight of 435.73 g/mol, XLogP of 5.68, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-N-(2,4,4,5-tetramethylhexan-2-yl)acetamide;1-methoxy-3-methylbutane;3-methylbutan-1-ol is sourced from PubChem (CID 142464554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).