(2S,3R)-2-amino-13-methyltetradecane-1,3-diol

C15H33NO2 — CID 171117791

IUPAC(2S,3R)-2-amino-13-methyltetradecane-1,3-diol
SMILESCC(C)CCCCCCCCC[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C15H33NO2/c1-13(2)10-8-6-4-3-5-7-9-11-15(18)14(16)12-17/h13-15,17-18H,3-12,16H2,1-2H3/t14-,15+/m0/s1
InChIKeyWHCSHOZZRZZFDF-LSDHHAIUSA-N
MW259.43 g/mol
LogP2.83
Rot. Bonds12

About (2S,3R)-2-amino-13-methyltetradecane-1,3-diol

(2S,3R)-2-amino-13-methyltetradecane-1,3-diol (PubChem CID 171117791) has the molecular formula C15H33NO2 and a molecular weight of 259.43 g/mol. Its IUPAC name is (2S,3R)-2-amino-13-methyltetradecane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-amino-13-methyltetradecane-1,3-diol
PubChem CID171117791
Molecular FormulaC15H33NO2
Molecular Weight259.43 g/mol
Exact Mass259.25
IUPAC Name(2S,3R)-2-amino-13-methyltetradecane-1,3-diol
SMILESCC(C)CCCCCCCCC[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C15H33NO2/c1-13(2)10-8-6-4-3-5-7-9-11-15(18)14(16)12-17/h13-15,17-18H,3-12,16H2,1-2H3/t14-,15+/m0/s1
InChIKeyWHCSHOZZRZZFDF-LSDHHAIUSA-N
XLogP2.83
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.43
LogP ≤ 52.83
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,3R)-2-amino-13-methyltetradecane-1,3-diol?
The IUPAC name of (2S,3R)-2-amino-13-methyltetradecane-1,3-diol (CID 171117791) is (2S,3R)-2-amino-13-methyltetradecane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-amino-13-methyltetradecane-1,3-diol?
The canonical SMILES for (2S,3R)-2-amino-13-methyltetradecane-1,3-diol is CC(C)CCCCCCCCC[C@@H](O)[C@@H](N)CO.
What is the InChIKey of (2S,3R)-2-amino-13-methyltetradecane-1,3-diol?
The InChIKey is WHCSHOZZRZZFDF-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H33NO2/c1-13(2)10-8-6-4-3-5-7-9-11-15(18)14(16)12-17/h13-15,17-18H,3-12,16H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (2S,3R)-2-amino-13-methyltetradecane-1,3-diol?
(2S,3R)-2-amino-13-methyltetradecane-1,3-diol has a molecular weight of 259.43 g/mol, XLogP of 2.83, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-13-methyltetradecane-1,3-diol is sourced from PubChem (CID 171117791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).