ethane;molecular hydrogen;2,2,3,3-tetramethylbutyl (Z)-5-ethenyl-2-[(2-hydroxyacetyl)amino]non-7-enoate

C23H45NO4 — CID 144525966

IUPACethane;molecular hydrogen;2,2,3,3-tetramethylbutyl (Z)-5-ethenyl-2-[(2-hydroxyacetyl)amino]non-7-enoate
SMILESC=CC(C/C=C\C)CCC(NC(=O)CO)C(=O)OCC(C)(C)C(C)(C)C.CC.[H][H]
InChIInChI=1S/C21H37NO4.C2H6.H2/c1-8-10-11-16(9-2)12-13-17(22-18(24)14-23)19(25)26-15-21(6,7)20(3,4)5;1-2;/h8-10,16-17,23H,2,11-15H2,1,3-7H3,(H,22,24);1-2H3;1H/b10-8-;;
InChIKeyLEDRIYCOPPRZSD-GPWRMYTLSA-N
MW399.62 g/mol
LogP4.90
Rot. Bonds11

About ethane;molecular hydrogen;2,2,3,3-tetramethylbutyl (Z)-5-ethenyl-2-[(2-hydroxyacetyl)amino]non-7-enoate

ethane;molecular hydrogen;2,2,3,3-tetramethylbutyl (Z)-5-ethenyl-2-[(2-hydroxyacetyl)amino]non-7-enoate (PubChem CID 144525966) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is ethane;molecular hydrogen;2,2,3,3-tetramethylbutyl (Z)-5-ethenyl-2-[(2-hydroxyacetyl)amino]non-7-enoate.

Molecular Properties

Compound Nameethane;molecular hydrogen;2,2,3,3-tetramethylbutyl (Z)-5-ethenyl-2-[(2-hydroxyacetyl)amino]non-7-enoate
PubChem CID144525966
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Nameethane;molecular hydrogen;2,2,3,3-tetramethylbutyl (Z)-5-ethenyl-2-[(2-hydroxyacetyl)amino]non-7-enoate
SMILESC=CC(C/C=C\C)CCC(NC(=O)CO)C(=O)OCC(C)(C)C(C)(C)C.CC.[H][H]
InChIInChI=1S/C21H37NO4.C2H6.H2/c1-8-10-11-16(9-2)12-13-17(22-18(24)14-23)19(25)26-15-21(6,7)20(3,4)5;1-2;/h8-10,16-17,23H,2,11-15H2,1,3-7H3,(H,22,24);1-2H3;1H/b10-8-;;
InChIKeyLEDRIYCOPPRZSD-GPWRMYTLSA-N
XLogP4.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;2,2,3,3-tetramethylbutyl (Z)-5-ethenyl-2-[(2-hydroxyacetyl)amino]non-7-enoate?
The IUPAC name of ethane;molecular hydrogen;2,2,3,3-tetramethylbutyl (Z)-5-ethenyl-2-[(2-hydroxyacetyl)amino]non-7-enoate (CID 144525966) is ethane;molecular hydrogen;2,2,3,3-tetramethylbutyl (Z)-5-ethenyl-2-[(2-hydroxyacetyl)amino]non-7-enoate.
What is the SMILES notation for ethane;molecular hydrogen;2,2,3,3-tetramethylbutyl (Z)-5-ethenyl-2-[(2-hydroxyacetyl)amino]non-7-enoate?
The canonical SMILES for ethane;molecular hydrogen;2,2,3,3-tetramethylbutyl (Z)-5-ethenyl-2-[(2-hydroxyacetyl)amino]non-7-enoate is C=CC(C/C=C\C)CCC(NC(=O)CO)C(=O)OCC(C)(C)C(C)(C)C.CC.[H][H].
What is the InChIKey of ethane;molecular hydrogen;2,2,3,3-tetramethylbutyl (Z)-5-ethenyl-2-[(2-hydroxyacetyl)amino]non-7-enoate?
The InChIKey is LEDRIYCOPPRZSD-GPWRMYTLSA-N. The full InChI is InChI=1S/C21H37NO4.C2H6.H2/c1-8-10-11-16(9-2)12-13-17(22-18(24)14-23)19(25)26-15-21(6,7)20(3,4)5;1-2;/h8-10,16-17,23H,2,11-15H2,1,3-7H3,(H,22,24);1-2H3;1H/b10-8-;;.
What are the key properties of ethane;molecular hydrogen;2,2,3,3-tetramethylbutyl (Z)-5-ethenyl-2-[(2-hydroxyacetyl)amino]non-7-enoate?
ethane;molecular hydrogen;2,2,3,3-tetramethylbutyl (Z)-5-ethenyl-2-[(2-hydroxyacetyl)amino]non-7-enoate has a molecular weight of 399.62 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;2,2,3,3-tetramethylbutyl (Z)-5-ethenyl-2-[(2-hydroxyacetyl)amino]non-7-enoate is sourced from PubChem (CID 144525966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).