ethane;3-methyl-2-(2-methylbutylideneamino)-N-[(E)-pent-1-enyl]but-2-enamide;(5-methyloxolan-2-yl)methoxy-oxoborane;propane

C26H51BN2O4 — CID 145259371

IUPACethane;3-methyl-2-(2-methylbutylideneamino)-N-[(E)-pent-1-enyl]but-2-enamide;(5-methyloxolan-2-yl)methoxy-oxoborane;propane
SMILESCC.CC1CCC(COB=O)O1.CCC.CCC/C=C/NC(=O)C(/N=C/C(C)CC)=C(C)C
InChIInChI=1S/C15H26N2O.C6H11BO3.C3H8.C2H6/c1-6-8-9-10-16-15(18)14(12(3)4)17-11-13(5)7-2;1-5-2-3-6(10-5)4-9-7-8;1-3-2;1-2/h9-11,13H,6-8H2,1-5H3,(H,16,18);5-6H,2-4H2,1H3;3H2,1-2H3;1-2H3/b10-9+,17-11+;;;
InChIKeyUARATIYLVJWFLV-CCMPJMKGSA-N
MW466.52 g/mol
LogP6.80
Rot. Bonds10

About ethane;3-methyl-2-(2-methylbutylideneamino)-N-[(E)-pent-1-enyl]but-2-enamide;(5-methyloxolan-2-yl)methoxy-oxoborane;propane

ethane;3-methyl-2-(2-methylbutylideneamino)-N-[(E)-pent-1-enyl]but-2-enamide;(5-methyloxolan-2-yl)methoxy-oxoborane;propane (PubChem CID 145259371) has the molecular formula C26H51BN2O4 and a molecular weight of 466.52 g/mol. Its IUPAC name is ethane;3-methyl-2-(2-methylbutylideneamino)-N-[(E)-pent-1-enyl]but-2-enamide;(5-methyloxolan-2-yl)methoxy-oxoborane;propane.

Molecular Properties

Compound Nameethane;3-methyl-2-(2-methylbutylideneamino)-N-[(E)-pent-1-enyl]but-2-enamide;(5-methyloxolan-2-yl)methoxy-oxoborane;propane
PubChem CID145259371
Molecular FormulaC26H51BN2O4
Molecular Weight466.52 g/mol
Exact Mass466.39
IUPAC Nameethane;3-methyl-2-(2-methylbutylideneamino)-N-[(E)-pent-1-enyl]but-2-enamide;(5-methyloxolan-2-yl)methoxy-oxoborane;propane
SMILESCC.CC1CCC(COB=O)O1.CCC.CCC/C=C/NC(=O)C(/N=C/C(C)CC)=C(C)C
InChIInChI=1S/C15H26N2O.C6H11BO3.C3H8.C2H6/c1-6-8-9-10-16-15(18)14(12(3)4)17-11-13(5)7-2;1-5-2-3-6(10-5)4-9-7-8;1-3-2;1-2/h9-11,13H,6-8H2,1-5H3,(H,16,18);5-6H,2-4H2,1H3;3H2,1-2H3;1-2H3/b10-9+,17-11+;;;
InChIKeyUARATIYLVJWFLV-CCMPJMKGSA-N
XLogP6.80
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-2-(2-methylbutylideneamino)-N-[(E)-pent-1-enyl]but-2-enamide;(5-methyloxolan-2-yl)methoxy-oxoborane;propane?
The IUPAC name of ethane;3-methyl-2-(2-methylbutylideneamino)-N-[(E)-pent-1-enyl]but-2-enamide;(5-methyloxolan-2-yl)methoxy-oxoborane;propane (CID 145259371) is ethane;3-methyl-2-(2-methylbutylideneamino)-N-[(E)-pent-1-enyl]but-2-enamide;(5-methyloxolan-2-yl)methoxy-oxoborane;propane.
What is the SMILES notation for ethane;3-methyl-2-(2-methylbutylideneamino)-N-[(E)-pent-1-enyl]but-2-enamide;(5-methyloxolan-2-yl)methoxy-oxoborane;propane?
The canonical SMILES for ethane;3-methyl-2-(2-methylbutylideneamino)-N-[(E)-pent-1-enyl]but-2-enamide;(5-methyloxolan-2-yl)methoxy-oxoborane;propane is CC.CC1CCC(COB=O)O1.CCC.CCC/C=C/NC(=O)C(/N=C/C(C)CC)=C(C)C.
What is the InChIKey of ethane;3-methyl-2-(2-methylbutylideneamino)-N-[(E)-pent-1-enyl]but-2-enamide;(5-methyloxolan-2-yl)methoxy-oxoborane;propane?
The InChIKey is UARATIYLVJWFLV-CCMPJMKGSA-N. The full InChI is InChI=1S/C15H26N2O.C6H11BO3.C3H8.C2H6/c1-6-8-9-10-16-15(18)14(12(3)4)17-11-13(5)7-2;1-5-2-3-6(10-5)4-9-7-8;1-3-2;1-2/h9-11,13H,6-8H2,1-5H3,(H,16,18);5-6H,2-4H2,1H3;3H2,1-2H3;1-2H3/b10-9+,17-11+;;;.
What are the key properties of ethane;3-methyl-2-(2-methylbutylideneamino)-N-[(E)-pent-1-enyl]but-2-enamide;(5-methyloxolan-2-yl)methoxy-oxoborane;propane?
ethane;3-methyl-2-(2-methylbutylideneamino)-N-[(E)-pent-1-enyl]but-2-enamide;(5-methyloxolan-2-yl)methoxy-oxoborane;propane has a molecular weight of 466.52 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-2-(2-methylbutylideneamino)-N-[(E)-pent-1-enyl]but-2-enamide;(5-methyloxolan-2-yl)methoxy-oxoborane;propane is sourced from PubChem (CID 145259371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).