(E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol

C17H35NO2 — CID 42608345

IUPAC(E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol
SMILESCC(C)CCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C17H35NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h11,13,15-17,19-20H,3-10,12,14,18H2,1-2H3/b13-11+/t16-,17+/m0/s1
InChIKeyLZKPPSAEINBHRP-KORIGIIASA-N
MW285.47 g/mol
LogP3.39
Rot. Bonds13

About (E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol

(E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol (PubChem CID 42608345) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is (E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol
PubChem CID42608345
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Name(E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol
SMILESCC(C)CCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C17H35NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h11,13,15-17,19-20H,3-10,12,14,18H2,1-2H3/b13-11+/t16-,17+/m0/s1
InChIKeyLZKPPSAEINBHRP-KORIGIIASA-N
XLogP3.39
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 53.39
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'}

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Related Compounds

(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
(2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol
CID 42608376
2-aminooct-4-ene-1,3-diol
CID 56625558
(2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol
CID 159496210
2-aminoethylphosphonic acid;(E)-2-aminooctadec-4-ene-1,3-diol
CID 175557375
(2S,3R,4E,8E,10E)-2-aminododeca-4,8,10-triene-1,3-diol
CID 129125807
(2S,3S)-2-amino-17-methyloctadecane-1,3-diol
CID 24740674

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol?
The IUPAC name of (E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol (CID 42608345) is (E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol is CC(C)CCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO.
What is the InChIKey of (E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol?
The InChIKey is LZKPPSAEINBHRP-KORIGIIASA-N. The full InChI is InChI=1S/C17H35NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h11,13,15-17,19-20H,3-10,12,14,18H2,1-2H3/b13-11+/t16-,17+/m0/s1.
What are the key properties of (E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol?
(E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol has a molecular weight of 285.47 g/mol, XLogP of 3.39, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol is sourced from PubChem (CID 42608345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).