(2S,3S)-2-aminooctadecane-1,3-diol

C18H39NO2 — CID 3058739

IUPAC(2S,3S)-2-aminooctadecane-1,3-diol
SMILESCCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO
InChIInChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m0/s1
InChIKeyOTKJDMGTUTTYMP-ROUUACIJSA-N
MW301.52 g/mol
LogP4.15
Rot. Bonds16

About (2S,3S)-2-aminooctadecane-1,3-diol

(2S,3S)-2-aminooctadecane-1,3-diol (PubChem CID 3058739) has the molecular formula C18H39NO2 and a molecular weight of 301.52 g/mol. Its IUPAC name is (2S,3S)-2-aminooctadecane-1,3-diol.

Molecular Properties

Compound Name(2S,3S)-2-aminooctadecane-1,3-diol
PubChem CID3058739
Molecular FormulaC18H39NO2
Molecular Weight301.52 g/mol
Exact Mass301.30
IUPAC Name(2S,3S)-2-aminooctadecane-1,3-diol
SMILESCCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO
InChIInChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m0/s1
InChIKeyOTKJDMGTUTTYMP-ROUUACIJSA-N
XLogP4.15
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.52
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-aminooctadecane-1,3-diol?
The IUPAC name of (2S,3S)-2-aminooctadecane-1,3-diol (CID 3058739) is (2S,3S)-2-aminooctadecane-1,3-diol.
What is the SMILES notation for (2S,3S)-2-aminooctadecane-1,3-diol?
The canonical SMILES for (2S,3S)-2-aminooctadecane-1,3-diol is CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO.
What is the InChIKey of (2S,3S)-2-aminooctadecane-1,3-diol?
The InChIKey is OTKJDMGTUTTYMP-ROUUACIJSA-N. The full InChI is InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-2-aminooctadecane-1,3-diol?
(2S,3S)-2-aminooctadecane-1,3-diol has a molecular weight of 301.52 g/mol, XLogP of 4.15, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-aminooctadecane-1,3-diol is sourced from PubChem (CID 3058739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).