(E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid

C24H45NO4 — CID 11546067

IUPAC(E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid
SMILESCCCCCCCCCCCCCCC(O)C(=O)N[C@H](/C=C/C(=O)O)CCCC
InChIInChI=1S/C24H45NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-22(26)24(29)25-21(17-6-4-2)19-20-23(27)28/h19-22,26H,3-18H2,1-2H3,(H,25,29)(H,27,28)/b20-19+/t21-,22?/m0/s1
InChIKeyVWIKMWJASFUNLM-HOAQVPFXSA-N
MW411.63 g/mol
LogP5.75
Rot. Bonds20

About (E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid

(E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid (PubChem CID 11546067) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is (E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid
PubChem CID11546067
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Name(E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid
SMILESCCCCCCCCCCCCCCC(O)C(=O)N[C@H](/C=C/C(=O)O)CCCC
InChIInChI=1S/C24H45NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-22(26)24(29)25-21(17-6-4-2)19-20-23(27)28/h19-22,26H,3-18H2,1-2H3,(H,25,29)(H,27,28)/b20-19+/t21-,22?/m0/s1
InChIKeyVWIKMWJASFUNLM-HOAQVPFXSA-N
XLogP5.75
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,4S)-4-(2-hydroxydodecanoylamino)oct-2-enoic acid
CID 87433254
2-hydroxy-N-octadecan-2-ylpentadecanamide
CID 139787818
4-hydroxyheptacos-2-enoic acid
CID 88698148
(E)-4-methyltetradec-2-enoic acid
CID 173352049
(E,4R)-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162836539
(2E,4E,6S)-6-(2-oxohexadecanoylamino)deca-2,4-dienoic acid
CID 44562727
2-hydroxy-N-(4-hydroxynonadecan-3-yl)tetradecanamide
CID 58241414
2-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]heptacosanamide
CID 171119572
N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-2-hydroxydodecanamide
CID 138226244
N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-2-hydroxytetradecanamide
CID 138294864
N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyicosanamide
CID 138262409
N-(1,3-dihydroxypentacosan-2-yl)-2-hydroxynonadecanamide
CID 138295234

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid?
The IUPAC name of (E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid (CID 11546067) is (E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid.
What is the SMILES notation for (E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid?
The canonical SMILES for (E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid is CCCCCCCCCCCCCCC(O)C(=O)N[C@H](/C=C/C(=O)O)CCCC.
What is the InChIKey of (E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid?
The InChIKey is VWIKMWJASFUNLM-HOAQVPFXSA-N. The full InChI is InChI=1S/C24H45NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-22(26)24(29)25-21(17-6-4-2)19-20-23(27)28/h19-22,26H,3-18H2,1-2H3,(H,25,29)(H,27,28)/b20-19+/t21-,22?/m0/s1.
What are the key properties of (E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid?
(E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid has a molecular weight of 411.63 g/mol, XLogP of 5.75, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-(2-hydroxyhexadecanoylamino)oct-2-enoic acid is sourced from PubChem (CID 11546067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).