(2S,3R,4E,8E,10E)-2-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol

C19H35NO2 — CID 129125806

IUPAC(2S,3R,4E,8E,10E)-2-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol
SMILESCCC(C)(C)CC(C)/C=C/C=C/CC/C=C/[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C19H35NO2/c1-5-19(3,4)14-16(2)12-10-8-6-7-9-11-13-18(22)17(20)15-21/h6,8,10-13,16-18,21-22H,5,7,9,14-15,20H2,1-4H3/b8-6+,12-10+,13-11+/t16?,17-,18+/m0/s1
InChIKeyJKVLYHNQEXIHGL-RIBOMXRUSA-N
MW309.49 g/mol
LogP3.58
Rot. Bonds11

About (2S,3R,4E,8E,10E)-2-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol

(2S,3R,4E,8E,10E)-2-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol (PubChem CID 129125806) has the molecular formula C19H35NO2 and a molecular weight of 309.49 g/mol. Its IUPAC name is (2S,3R,4E,8E,10E)-2-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol.

Molecular Properties

Compound Name(2S,3R,4E,8E,10E)-2-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol
PubChem CID129125806
Molecular FormulaC19H35NO2
Molecular Weight309.49 g/mol
Exact Mass309.27
IUPAC Name(2S,3R,4E,8E,10E)-2-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol
SMILESCCC(C)(C)CC(C)/C=C/C=C/CC/C=C/[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C19H35NO2/c1-5-19(3,4)14-16(2)12-10-8-6-7-9-11-13-18(22)17(20)15-21/h6,8,10-13,16-18,21-22H,5,7,9,14-15,20H2,1-4H3/b8-6+,12-10+,13-11+/t16?,17-,18+/m0/s1
InChIKeyJKVLYHNQEXIHGL-RIBOMXRUSA-N
XLogP3.58
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.49
LogP ≤ 53.58
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-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol with MolForge

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Related Compounds

(E)-2-amino-8,8,10-trimethyldodec-4-ene-1,3-diol
CID 89051093
(2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol
CID 129125807
2-aminooct-4-ene-1,3-diol
CID 56625558
(2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol
CID 42608376
(E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol
CID 42608345
(2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 171149174
(E,2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 91886102
(E)-2-aminoheptadec-4-ene-1,3-diol
CID 14767873
(E,2S)-2-aminopentadec-4-ene-1,3-diol
CID 91746220
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4E,8E,10E)-2-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol?
The IUPAC name of (2S,3R,4E,8E,10E)-2-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol (CID 129125806) is (2S,3R,4E,8E,10E)-2-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol.
What is the SMILES notation for (2S,3R,4E,8E,10E)-2-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol?
The canonical SMILES for (2S,3R,4E,8E,10E)-2-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol is CCC(C)(C)CC(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-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol?
The InChIKey is JKVLYHNQEXIHGL-RIBOMXRUSA-N. The full InChI is InChI=1S/C19H35NO2/c1-5-19(3,4)14-16(2)12-10-8-6-7-9-11-13-18(22)17(20)15-21/h6,8,10-13,16-18,21-22H,5,7,9,14-15,20H2,1-4H3/b8-6+,12-10+,13-11+/t16?,17-,18+/m0/s1.
What are the key properties of (2S,3R,4E,8E,10E)-2-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol?
(2S,3R,4E,8E,10E)-2-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol has a molecular weight of 309.49 g/mol, XLogP of 3.58, 11 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-amino-12,14,14-trimethylhexadeca-4,8,10-triene-1,3-diol is sourced from PubChem (CID 129125806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).