(2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol

C18H35NO2 — CID 42608376

IUPAC(2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol
SMILESCCCCCCCCCCC/C=C/C=C/[C@H](O)[C@@H](N)CO
InChIInChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h12-15,17-18,20-21H,2-11,16,19H2,1H3/b13-12+,15-14+/t17-,18-/m0/s1
InChIKeyBXFSVOSKIKQECX-WGLIYWIESA-N
MW297.48 g/mol
LogP3.70
Rot. Bonds14

About (2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol

(2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol (PubChem CID 42608376) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is (2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol.

Molecular Properties

Compound Name(2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol
PubChem CID42608376
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Name(2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol
SMILESCCCCCCCCCCC/C=C/C=C/[C@H](O)[C@@H](N)CO
InChIInChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h12-15,17-18,20-21H,2-11,16,19H2,1H3/b13-12+,15-14+/t17-,18-/m0/s1
InChIKeyBXFSVOSKIKQECX-WGLIYWIESA-N
XLogP3.70
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol with MolForge

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Related Compounds

(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
(4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol
CID 6449795
(2S,3R,4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol
CID 42608343
N-[(2S,3R,4E,6E)-1,3-dihydroxypentadeca-4,6-dien-2-yl]nonadecanamide
CID 134733389
N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]henicosanamide
CID 134739056
(3E,5Z)-dodeca-3,5-dien-2-amine
CID 14864066
dodeca-3,5-dien-2-amine
CID 72740287
henicosa-2,4,6,8,10-pentaene-1,1-diol
CID 141316228
(E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol
CID 42608345

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol?
The IUPAC name of (2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol (CID 42608376) is (2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol.
What is the SMILES notation for (2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol?
The canonical SMILES for (2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol is CCCCCCCCCCC/C=C/C=C/[C@H](O)[C@@H](N)CO.
What is the InChIKey of (2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol?
The InChIKey is BXFSVOSKIKQECX-WGLIYWIESA-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/h12-15,17-18,20-21H,2-11,16,19H2,1H3/b13-12+,15-14+/t17-,18-/m0/s1.
What are the key properties of (2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol?
(2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol has a molecular weight of 297.48 g/mol, XLogP of 3.70, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol is sourced from PubChem (CID 42608376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).