(2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoic acid

C26H45NO4 — CID 44562727

IUPAC(2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoic acid
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](/C=C/C=C/C(=O)O)CCCC
InChIInChI=1S/C26H45NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-24(28)26(31)27-23(19-6-4-2)20-17-18-22-25(29)30/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,27,31)(H,29,30)/b20-17+,22-18+/t23-/m0/s1
InChIKeyYPFAALSJOUPKEM-YVKTVTHQSA-N
MW435.65 g/mol
LogP6.52
Rot. Bonds21

About (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoic acid

(2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoic acid (PubChem CID 44562727) has the molecular formula C26H45NO4 and a molecular weight of 435.65 g/mol. Its IUPAC name is (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoic acid
PubChem CID44562727
Molecular FormulaC26H45NO4
Molecular Weight435.65 g/mol
Exact Mass435.33
IUPAC Name(2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoic acid
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](/C=C/C=C/C(=O)O)CCCC
InChIInChI=1S/C26H45NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-24(28)26(31)27-23(19-6-4-2)20-17-18-22-25(29)30/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,27,31)(H,29,30)/b20-17+,22-18+/t23-/m0/s1
InChIKeyYPFAALSJOUPKEM-YVKTVTHQSA-N
XLogP6.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z,6E,8E,10Z,12E)-14-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 70674061
(2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid
CID 87788888
(E,4S)-4-(2-hydroxydodecanoylamino)oct-2-enoic acid
CID 87433254
(E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid
CID 11546067
N-(1-oxohexan-2-yl)decanamide
CID 57129531
(2S)-2-(2-oxohexadecanoylamino)propanoic acid
CID 127025412
(2R)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid
CID 53318776
methyl (4S)-4-(2-oxohexadecanoylamino)octanoate
CID 44562672
10-hydroperoxydocosa-2,4,6,8-tetraenoic acid
CID 169110902
(2E,4E,6Z,8E,10E,12E)-7,14-dihydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 87235348
4-hydroxyheptacos-2-enoic acid
CID 88698148
2-oxotricosanoic acid
CID 5312932

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoic acid?
The IUPAC name of (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoic acid (CID 44562727) is (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoic acid?
The canonical SMILES for (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoic acid is CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](/C=C/C=C/C(=O)O)CCCC.
What is the InChIKey of (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoic acid?
The InChIKey is YPFAALSJOUPKEM-YVKTVTHQSA-N. The full InChI is InChI=1S/C26H45NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-24(28)26(31)27-23(19-6-4-2)20-17-18-22-25(29)30/h17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,27,31)(H,29,30)/b20-17+,22-18+/t23-/m0/s1.
What are the key properties of (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoic acid?
(2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoic acid has a molecular weight of 435.65 g/mol, XLogP of 6.52, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoic acid is sourced from PubChem (CID 44562727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).