(2S,3S,5S)-2-aminooctadecane-3,5-diol

C18H39NO2 — CID 11415391

IUPAC(2S,3S,5S)-2-aminooctadecane-3,5-diol
SMILESCCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](C)N
InChIInChI=1S/C18H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-18(21)16(2)19/h16-18,20-21H,3-15,19H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyCILLLUONWCSDCK-BZSNNMDCSA-N
MW301.52 g/mol
LogP4.15
Rot. Bonds15

About (2S,3S,5S)-2-aminooctadecane-3,5-diol

(2S,3S,5S)-2-aminooctadecane-3,5-diol (PubChem CID 11415391) has the molecular formula C18H39NO2 and a molecular weight of 301.52 g/mol. Its IUPAC name is (2S,3S,5S)-2-aminooctadecane-3,5-diol.

Molecular Properties

Compound Name(2S,3S,5S)-2-aminooctadecane-3,5-diol
PubChem CID11415391
Molecular FormulaC18H39NO2
Molecular Weight301.52 g/mol
Exact Mass301.30
IUPAC Name(2S,3S,5S)-2-aminooctadecane-3,5-diol
SMILESCCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](C)N
InChIInChI=1S/C18H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-18(21)16(2)19/h16-18,20-21H,3-15,19H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyCILLLUONWCSDCK-BZSNNMDCSA-N
XLogP4.15
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
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,5S)-2-aminooctadecane-3,5-diol?
The IUPAC name of (2S,3S,5S)-2-aminooctadecane-3,5-diol (CID 11415391) is (2S,3S,5S)-2-aminooctadecane-3,5-diol.
What is the SMILES notation for (2S,3S,5S)-2-aminooctadecane-3,5-diol?
The canonical SMILES for (2S,3S,5S)-2-aminooctadecane-3,5-diol is CCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](C)N.
What is the InChIKey of (2S,3S,5S)-2-aminooctadecane-3,5-diol?
The InChIKey is CILLLUONWCSDCK-BZSNNMDCSA-N. The full InChI is InChI=1S/C18H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-18(21)16(2)19/h16-18,20-21H,3-15,19H2,1-2H3/t16-,17-,18-/m0/s1.
What are the key properties of (2S,3S,5S)-2-aminooctadecane-3,5-diol?
(2S,3S,5S)-2-aminooctadecane-3,5-diol has a molecular weight of 301.52 g/mol, XLogP of 4.15, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2-aminooctadecane-3,5-diol is sourced from PubChem (CID 11415391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).