(1S,4R,5S)-1-amino-5,9-dimethyldecane-1,4-diol

C12H27NO2 — CID 163672470

IUPAC(1S,4R,5S)-1-amino-5,9-dimethyldecane-1,4-diol
SMILESCC(C)CCC[C@H](C)[C@H](O)CC[C@@H](N)O
InChIInChI=1S/C12H27NO2/c1-9(2)5-4-6-10(3)11(14)7-8-12(13)15/h9-12,14-15H,4-8,13H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyJDTUFGMDJHLENP-TUAOUCFPSA-N
MW217.35 g/mol
LogP1.87
Rot. Bonds8

About (1S,4R,5S)-1-amino-5,9-dimethyldecane-1,4-diol

(1S,4R,5S)-1-amino-5,9-dimethyldecane-1,4-diol (PubChem CID 163672470) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is (1S,4R,5S)-1-amino-5,9-dimethyldecane-1,4-diol.

Molecular Properties

Compound Name(1S,4R,5S)-1-amino-5,9-dimethyldecane-1,4-diol
PubChem CID163672470
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name(1S,4R,5S)-1-amino-5,9-dimethyldecane-1,4-diol
SMILESCC(C)CCC[C@H](C)[C@H](O)CC[C@@H](N)O
InChIInChI=1S/C12H27NO2/c1-9(2)5-4-6-10(3)11(14)7-8-12(13)15/h9-12,14-15H,4-8,13H2,1-3H3/t10-,11+,12-/m0/s1
InChIKeyJDTUFGMDJHLENP-TUAOUCFPSA-N
XLogP1.87
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-1-amino-5,9-dimethyldecane-1,4-diol?
The IUPAC name of (1S,4R,5S)-1-amino-5,9-dimethyldecane-1,4-diol (CID 163672470) is (1S,4R,5S)-1-amino-5,9-dimethyldecane-1,4-diol.
What is the SMILES notation for (1S,4R,5S)-1-amino-5,9-dimethyldecane-1,4-diol?
The canonical SMILES for (1S,4R,5S)-1-amino-5,9-dimethyldecane-1,4-diol is CC(C)CCC[C@H](C)[C@H](O)CC[C@@H](N)O.
What is the InChIKey of (1S,4R,5S)-1-amino-5,9-dimethyldecane-1,4-diol?
The InChIKey is JDTUFGMDJHLENP-TUAOUCFPSA-N. The full InChI is InChI=1S/C12H27NO2/c1-9(2)5-4-6-10(3)11(14)7-8-12(13)15/h9-12,14-15H,4-8,13H2,1-3H3/t10-,11+,12-/m0/s1.
What are the key properties of (1S,4R,5S)-1-amino-5,9-dimethyldecane-1,4-diol?
(1S,4R,5S)-1-amino-5,9-dimethyldecane-1,4-diol has a molecular weight of 217.35 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-1-amino-5,9-dimethyldecane-1,4-diol is sourced from PubChem (CID 163672470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).