(2S,3S,5E,9Z,12Z)-2-aminooctadeca-5,9,12-trien-3-ol

C18H33NO — CID 46937368

IUPAC(2S,3S,5E,9Z,12Z)-2-aminooctadeca-5,9,12-trien-3-ol
SMILESCCCCC/C=C\C/C=C\CC/C=C/C[C@H](O)[C@H](C)N
InChIInChI=1S/C18H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h7-8,10-11,14-15,17-18,20H,3-6,9,12-13,16,19H2,1-2H3/b8-7-,11-10-,15-14+/t17-,18-/m0/s1
InChIKeyCJPAHDXHCYFKCY-SAUJWYOUSA-N
MW279.47 g/mol
LogP4.50
Rot. Bonds12

About (2S,3S,5E,9Z,12Z)-2-aminooctadeca-5,9,12-trien-3-ol

(2S,3S,5E,9Z,12Z)-2-aminooctadeca-5,9,12-trien-3-ol (PubChem CID 46937368) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is (2S,3S,5E,9Z,12Z)-2-aminooctadeca-5,9,12-trien-3-ol.

Molecular Properties

Compound Name(2S,3S,5E,9Z,12Z)-2-aminooctadeca-5,9,12-trien-3-ol
PubChem CID46937368
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name(2S,3S,5E,9Z,12Z)-2-aminooctadeca-5,9,12-trien-3-ol
SMILESCCCCC/C=C\C/C=C\CC/C=C/C[C@H](O)[C@H](C)N
InChIInChI=1S/C18H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h7-8,10-11,14-15,17-18,20H,3-6,9,12-13,16,19H2,1-2H3/b8-7-,11-10-,15-14+/t17-,18-/m0/s1
InChIKeyCJPAHDXHCYFKCY-SAUJWYOUSA-N
XLogP4.50
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5E,9Z,12Z)-2-aminooctadeca-5,9,12-trien-3-ol?
The IUPAC name of (2S,3S,5E,9Z,12Z)-2-aminooctadeca-5,9,12-trien-3-ol (CID 46937368) is (2S,3S,5E,9Z,12Z)-2-aminooctadeca-5,9,12-trien-3-ol.
What is the SMILES notation for (2S,3S,5E,9Z,12Z)-2-aminooctadeca-5,9,12-trien-3-ol?
The canonical SMILES for (2S,3S,5E,9Z,12Z)-2-aminooctadeca-5,9,12-trien-3-ol is CCCCC/C=C\C/C=C\CC/C=C/C[C@H](O)[C@H](C)N.
What is the InChIKey of (2S,3S,5E,9Z,12Z)-2-aminooctadeca-5,9,12-trien-3-ol?
The InChIKey is CJPAHDXHCYFKCY-SAUJWYOUSA-N. The full InChI is InChI=1S/C18H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h7-8,10-11,14-15,17-18,20H,3-6,9,12-13,16,19H2,1-2H3/b8-7-,11-10-,15-14+/t17-,18-/m0/s1.
What are the key properties of (2S,3S,5E,9Z,12Z)-2-aminooctadeca-5,9,12-trien-3-ol?
(2S,3S,5E,9Z,12Z)-2-aminooctadeca-5,9,12-trien-3-ol has a molecular weight of 279.47 g/mol, XLogP of 4.50, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5E,9Z,12Z)-2-aminooctadeca-5,9,12-trien-3-ol is sourced from PubChem (CID 46937368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).