(2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol

C19H37NO2 — CID 91332697

IUPAC(2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol
SMILESCCCCCCCCCC(C)=CCCC=C[C@H](O)[C@H](N)CO
InChIInChI=1S/C19H37NO2/c1-3-4-5-6-7-8-10-13-17(2)14-11-9-12-15-19(22)18(20)16-21/h12,14-15,18-19,21-22H,3-11,13,16,20H2,1-2H3/t18-,19+/m1/s1
InChIKeyQCUHPIBMMDIRKL-MOPGFXCFSA-N
MW311.51 g/mol
LogP4.09
Rot. Bonds14

About (2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol

(2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol (PubChem CID 91332697) has the molecular formula C19H37NO2 and a molecular weight of 311.51 g/mol. Its IUPAC name is (2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol.

Molecular Properties

Compound Name(2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol
PubChem CID91332697
Molecular FormulaC19H37NO2
Molecular Weight311.51 g/mol
Exact Mass311.28
IUPAC Name(2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol
SMILESCCCCCCCCCC(C)=CCCC=C[C@H](O)[C@H](N)CO
InChIInChI=1S/C19H37NO2/c1-3-4-5-6-7-8-10-13-17(2)14-11-9-12-15-19(22)18(20)16-21/h12,14-15,18-19,21-22H,3-11,13,16,20H2,1-2H3/t18-,19+/m1/s1
InChIKeyQCUHPIBMMDIRKL-MOPGFXCFSA-N
XLogP4.09
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.51
LogP ≤ 54.09
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
(2R,3R,4S,5S,6R)-2-[(2S,3R,4E,8E)-2-amino-3-hydroxy-9-methylicosa-4,8-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72696799
2-aminooct-4-ene-1,3-diol
CID 56625558
(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)-N-[(2S,3R)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide
CID 90988178
(E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol
CID 11449891
(E,2S,3R)-2-aminooctadec-4-ene-1,3,6-triol
CID 12991068
(2S,3S,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol
CID 42608376

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol?
The IUPAC name of (2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol (CID 91332697) is (2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol.
What is the SMILES notation for (2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol?
The canonical SMILES for (2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol is CCCCCCCCCC(C)=CCCC=C[C@H](O)[C@H](N)CO.
What is the InChIKey of (2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol?
The InChIKey is QCUHPIBMMDIRKL-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H37NO2/c1-3-4-5-6-7-8-10-13-17(2)14-11-9-12-15-19(22)18(20)16-21/h12,14-15,18-19,21-22H,3-11,13,16,20H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol?
(2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol has a molecular weight of 311.51 g/mol, XLogP of 4.09, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol is sourced from PubChem (CID 91332697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).