methyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate

C25H45NO4 — CID 11633218

IUPACmethyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](/C=C/C(=O)OC)CCCC
InChIInChI=1S/C25H45NO4/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-23(27)25(29)26-22(18-7-5-2)20-21-24(28)30-3/h20-22H,4-19H2,1-3H3,(H,26,29)/b21-20+/t22-/m0/s1
InChIKeyFXWZEPZCTZZCET-URWVEQFTSA-N
MW423.64 g/mol
LogP6.05
Rot. Bonds20

About methyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate

methyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate (PubChem CID 11633218) has the molecular formula C25H45NO4 and a molecular weight of 423.64 g/mol. Its IUPAC name is methyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate
PubChem CID11633218
Molecular FormulaC25H45NO4
Molecular Weight423.64 g/mol
Exact Mass423.33
IUPAC Namemethyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](/C=C/C(=O)OC)CCCC
InChIInChI=1S/C25H45NO4/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-23(27)25(29)26-22(18-7-5-2)20-21-24(28)30-3/h20-22H,4-19H2,1-3H3,(H,26,29)/b21-20+/t22-/m0/s1
InChIKeyFXWZEPZCTZZCET-URWVEQFTSA-N
XLogP6.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate?
The IUPAC name of methyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate (CID 11633218) is methyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate?
The canonical SMILES for methyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate is CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](/C=C/C(=O)OC)CCCC.
What is the InChIKey of methyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate?
The InChIKey is FXWZEPZCTZZCET-URWVEQFTSA-N. The full InChI is InChI=1S/C25H45NO4/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-23(27)25(29)26-22(18-7-5-2)20-21-24(28)30-3/h20-22H,4-19H2,1-3H3,(H,26,29)/b21-20+/t22-/m0/s1.
What are the key properties of methyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate?
methyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate has a molecular weight of 423.64 g/mol, XLogP of 6.05, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-(2-oxohexadecanoylamino)oct-2-enoate is sourced from PubChem (CID 11633218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).