(E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol

C18H37NO3 — CID 11449891

IUPAC(E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol
SMILESCCCCCCCCCCCC[C@H](O)/C=C/[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20/h13-14,16-18,20-22H,2-12,15,19H2,1H3/b14-13+/t16-,17-,18+/m0/s1
InChIKeyLUZYTSCABOWJAC-YUDUXVMTSA-N
MW315.50 g/mol
LogP2.89
Rot. Bonds15

About (E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol

(E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol (PubChem CID 11449891) has the molecular formula C18H37NO3 and a molecular weight of 315.50 g/mol. Its IUPAC name is (E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol.

Molecular Properties

Compound Name(E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol
PubChem CID11449891
Molecular FormulaC18H37NO3
Molecular Weight315.50 g/mol
Exact Mass315.28
IUPAC Name(E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol
SMILESCCCCCCCCCCCC[C@H](O)/C=C/[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20/h13-14,16-18,20-22H,2-12,15,19H2,1H3/b14-13+/t16-,17-,18+/m0/s1
InChIKeyLUZYTSCABOWJAC-YUDUXVMTSA-N
XLogP2.89
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,2S,3R)-2-aminooctadec-4-ene-1,3,6-triol
CID 12991068
(E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol
CID 89125113
(2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol
CID 159496210
3-acetyl-3-[(E,15R,16S)-16-amino-12,15,17-trihydroxyheptadec-13-enyl]pentane-2,4-dione
CID 140648076
(E,2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 91886102
(2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 171149174
(E)-2-aminoheptadec-4-ene-1,3-diol
CID 14767873
(E,2S)-2-aminopentadec-4-ene-1,3-diol
CID 91746220
[(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate
CID 174936972
(2S,3R)-2-aminodocosane-1,3-diol
CID 10247786
(2S)-2-aminopentadecane-1,3-diol
CID 71424335
2-aminopentadecane-1,3-diol
CID 56979816

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol?
The IUPAC name of (E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol (CID 11449891) is (E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol.
What is the SMILES notation for (E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol?
The canonical SMILES for (E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol is CCCCCCCCCCCC[C@H](O)/C=C/[C@@H](O)[C@@H](N)CO.
What is the InChIKey of (E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol?
The InChIKey is LUZYTSCABOWJAC-YUDUXVMTSA-N. The full InChI is InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20/h13-14,16-18,20-22H,2-12,15,19H2,1H3/b14-13+/t16-,17-,18+/m0/s1.
What are the key properties of (E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol?
(E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol has a molecular weight of 315.50 g/mol, XLogP of 2.89, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol is sourced from PubChem (CID 11449891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).