(E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal

C18H35NO2 — CID 139024678

IUPAC(E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)C=O
InChIInChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-18,21H,2-13,19H2,1H3/b15-14+/t17-,18+/m0/s1
InChIKeyANIADVFLXYZTEX-KRWOKUGFSA-N
MW297.48 g/mol
LogP4.13
Rot. Bonds15

About (E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal

(E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal (PubChem CID 139024678) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is (E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal.

Molecular Properties

Compound Name(E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal
PubChem CID139024678
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Name(E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)C=O
InChIInChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-18,21H,2-13,19H2,1H3/b15-14+/t17-,18+/m0/s1
InChIKeyANIADVFLXYZTEX-KRWOKUGFSA-N
XLogP4.13
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol
CID 140541829
(E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol
CID 87803016
(2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 171149174
(E,2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 91886102
(E)-2-aminoheptadec-4-ene-1,3-diol
CID 14767873
(E,2S)-2-aminopentadec-4-ene-1,3-diol
CID 91746220
(4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one
CID 154364345
undec-3-en-2-ol
CID 174515693
2-amino-1-methoxyoctadec-4-en-3-ol
CID 54490244
(Z,2R)-non-3-en-2-ol
CID 11040800
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890
henicos-4-ene-2,3-diamine
CID 54561895

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal?
The IUPAC name of (E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal (CID 139024678) is (E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal.
What is the SMILES notation for (E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal?
The canonical SMILES for (E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)C=O.
What is the InChIKey of (E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal?
The InChIKey is ANIADVFLXYZTEX-KRWOKUGFSA-N. The full InChI is InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-18,21H,2-13,19H2,1H3/b15-14+/t17-,18+/m0/s1.
What are the key properties of (E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal?
(E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal has a molecular weight of 297.48 g/mol, XLogP of 4.13, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal is sourced from PubChem (CID 139024678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).