(E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide

C35H67N3O3 — CID 139585685

IUPAC(E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide
SMILESCCCCC(=O)NCCCCN(CCCCNC(=O)CCCC)C(=O)CCCC/C=C/CCCCCCCC(C)C
InChIInChI=1S/C35H67N3O3/c1-5-7-25-33(39)36-28-20-22-30-38(31-23-21-29-37-34(40)26-8-6-2)35(41)27-19-17-15-13-11-9-10-12-14-16-18-24-32(3)4/h11,13,32H,5-10,12,14-31H2,1-4H3,(H,36,39)(H,37,40)/b13-11+
InChIKeyCJJUXKQCHUTWFT-ACCUITESSA-N
MW577.94 g/mol
LogP8.49
Rot. Bonds29

About (E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide

(E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide (PubChem CID 139585685) has the molecular formula C35H67N3O3 and a molecular weight of 577.94 g/mol. Its IUPAC name is (E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide.

Molecular Properties

Compound Name(E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide
PubChem CID139585685
Molecular FormulaC35H67N3O3
Molecular Weight577.94 g/mol
Exact Mass577.52
IUPAC Name(E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide
SMILESCCCCC(=O)NCCCCN(CCCCNC(=O)CCCC)C(=O)CCCC/C=C/CCCCCCCC(C)C
InChIInChI=1S/C35H67N3O3/c1-5-7-25-33(39)36-28-20-22-30-38(31-23-21-29-37-34(40)26-8-6-2)35(41)27-19-17-15-13-11-9-10-12-14-16-18-24-32(3)4/h11,13,32H,5-10,12,14-31H2,1-4H3,(H,36,39)(H,37,40)/b13-11+
InChIKeyCJJUXKQCHUTWFT-ACCUITESSA-N
XLogP8.49
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.94
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide?
The IUPAC name of (E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide (CID 139585685) is (E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide.
What is the SMILES notation for (E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide?
The canonical SMILES for (E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide is CCCCC(=O)NCCCCN(CCCCNC(=O)CCCC)C(=O)CCCC/C=C/CCCCCCCC(C)C.
What is the InChIKey of (E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide?
The InChIKey is CJJUXKQCHUTWFT-ACCUITESSA-N. The full InChI is InChI=1S/C35H67N3O3/c1-5-7-25-33(39)36-28-20-22-30-38(31-23-21-29-37-34(40)26-8-6-2)35(41)27-19-17-15-13-11-9-10-12-14-16-18-24-32(3)4/h11,13,32H,5-10,12,14-31H2,1-4H3,(H,36,39)(H,37,40)/b13-11+.
What are the key properties of (E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide?
(E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide has a molecular weight of 577.94 g/mol, XLogP of 8.49, 29 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-15-methyl-N,N-bis[4-(pentanoylamino)butyl]hexadec-6-enamide is sourced from PubChem (CID 139585685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).