(2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol

C12H21NO2 — CID 129125807

IUPAC(2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol
SMILESC/C=C/C=C/CC/C=C/[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C12H21NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h2-5,8-9,11-12,14-15H,6-7,10,13H2,1H3/b3-2+,5-4+,9-8+/t11-,12+/m0/s1
InChIKeyMVESIHXHWHQPMC-ZHVCHZDCSA-N
MW211.31 g/mol
LogP1.14
Rot. Bonds7

About (2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol

(2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol (PubChem CID 129125807) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is (2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol.

Molecular Properties

Compound Name(2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol
PubChem CID129125807
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Name(2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol
SMILESC/C=C/C=C/CC/C=C/[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C12H21NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h2-5,8-9,11-12,14-15H,6-7,10,13H2,1H3/b3-2+,5-4+,9-8+/t11-,12+/m0/s1
InChIKeyMVESIHXHWHQPMC-ZHVCHZDCSA-N
XLogP1.14
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-aminooct-4-ene-1,3-diol
CID 56625558
(2S,3R,4E,8E,10E)-2-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol
CID 129125806
(E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol
CID 42608345
(E,2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 91886102
(2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 171149174
(E)-2-aminoheptadec-4-ene-1,3-diol
CID 14767873
(E,2S)-2-aminopentadec-4-ene-1,3-diol
CID 91746220
(2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol
CID 42608376
(4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol
CID 6449795
(2S,3R,4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol
CID 42608343
(2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol
CID 91332697
(E)-2-amino-8,8,10-trimethyldodec-4-ene-1,3-diol
CID 89051093

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol?
The IUPAC name of (2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol (CID 129125807) is (2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol.
What is the SMILES notation for (2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol?
The canonical SMILES for (2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol is C/C=C/C=C/CC/C=C/[C@@H](O)[C@@H](N)CO.
What is the InChIKey of (2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol?
The InChIKey is MVESIHXHWHQPMC-ZHVCHZDCSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h2-5,8-9,11-12,14-15H,6-7,10,13H2,1H3/b3-2+,5-4+,9-8+/t11-,12+/m0/s1.
What are the key properties of (2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol?
(2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol has a molecular weight of 211.31 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol is sourced from PubChem (CID 129125807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).