(2S,3R)-2-aminododecane-1,3-diol

C12H27NO2 — CID 12590325

IUPAC(2S,3R)-2-aminododecane-1,3-diol
SMILESCCCCCCCCC[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C12H27NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h11-12,14-15H,2-10,13H2,1H3/t11-,12+/m0/s1
InChIKeyVXQKRERKPNSAKY-NWDGAFQWSA-N
MW217.35 g/mol
LogP1.81
Rot. Bonds10

About (2S,3R)-2-aminododecane-1,3-diol

(2S,3R)-2-aminododecane-1,3-diol (PubChem CID 12590325) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is (2S,3R)-2-aminododecane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-aminododecane-1,3-diol
PubChem CID12590325
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name(2S,3R)-2-aminododecane-1,3-diol
SMILESCCCCCCCCC[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C12H27NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h11-12,14-15H,2-10,13H2,1H3/t11-,12+/m0/s1
InChIKeyVXQKRERKPNSAKY-NWDGAFQWSA-N
XLogP1.81
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 51.81
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-aminododecane-1,3-diol?
The IUPAC name of (2S,3R)-2-aminododecane-1,3-diol (CID 12590325) is (2S,3R)-2-aminododecane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-aminododecane-1,3-diol?
The canonical SMILES for (2S,3R)-2-aminododecane-1,3-diol is CCCCCCCCC[C@@H](O)[C@@H](N)CO.
What is the InChIKey of (2S,3R)-2-aminododecane-1,3-diol?
The InChIKey is VXQKRERKPNSAKY-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H27NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h11-12,14-15H,2-10,13H2,1H3/t11-,12+/m0/s1.
What are the key properties of (2S,3R)-2-aminododecane-1,3-diol?
(2S,3R)-2-aminododecane-1,3-diol has a molecular weight of 217.35 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-aminododecane-1,3-diol is sourced from PubChem (CID 12590325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).