(E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol

C18H38N2O2 — CID 140541829

IUPAC(E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)C(N)O
InChIInChI=1S/C18H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17(19)18(20)22/h14-18,21-22H,2-13,19-20H2,1H3/b15-14+/t16-,17-,18?/m1/s1
InChIKeyWSJFFWIHIALGBE-DPMPQEADSA-N
MW314.51 g/mol
LogP3.21
Rot. Bonds15

About (E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol

(E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol (PubChem CID 140541829) has the molecular formula C18H38N2O2 and a molecular weight of 314.51 g/mol. Its IUPAC name is (E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol
PubChem CID140541829
Molecular FormulaC18H38N2O2
Molecular Weight314.51 g/mol
Exact Mass314.29
IUPAC Name(E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)C(N)O
InChIInChI=1S/C18H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17(19)18(20)22/h14-18,21-22H,2-13,19-20H2,1H3/b15-14+/t16-,17-,18?/m1/s1
InChIKeyWSJFFWIHIALGBE-DPMPQEADSA-N
XLogP3.21
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.51
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-4-amino-3,5-dihydroxyicos-6-en-2-one
CID 154364345
(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
(E,2R,3R)-2-amino-3-hydroxyoctadec-4-enal
CID 139024678
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
17-aminohexatriacont-27-ene-16,18-diol
CID 123784672
(14E,16R,17R,59Z,62Z)-17-amino-16,18-dihydroxyoctahexaconta-14,20,59,62-tetraen-19-one
CID 167313659

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol?
The IUPAC name of (E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol (CID 140541829) is (E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol?
The canonical SMILES for (E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)C(N)O.
What is the InChIKey of (E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol?
The InChIKey is WSJFFWIHIALGBE-DPMPQEADSA-N. The full InChI is InChI=1S/C18H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17(19)18(20)22/h14-18,21-22H,2-13,19-20H2,1H3/b15-14+/t16-,17-,18?/m1/s1.
What are the key properties of (E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol?
(E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol has a molecular weight of 314.51 g/mol, XLogP of 3.21, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol is sourced from PubChem (CID 140541829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).