(2R,3S)-2-aminooctadec-4-yne-1,3-diol

C18H35NO2 — CID 14131081

IUPAC(2R,3S)-2-aminooctadec-4-yne-1,3-diol
SMILESCCCCCCCCCCCCCC#C[C@H](O)[C@H](N)CO
InChIInChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-13,16,19H2,1H3/t17-,18+/m1/s1
InChIKeyYJXGFSAKPYAXAY-MSOLQXFVSA-N
MW297.48 g/mol
LogP3.37
Rot. Bonds13

About (2R,3S)-2-aminooctadec-4-yne-1,3-diol

(2R,3S)-2-aminooctadec-4-yne-1,3-diol (PubChem CID 14131081) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is (2R,3S)-2-aminooctadec-4-yne-1,3-diol.

Molecular Properties

Compound Name(2R,3S)-2-aminooctadec-4-yne-1,3-diol
PubChem CID14131081
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Name(2R,3S)-2-aminooctadec-4-yne-1,3-diol
SMILESCCCCCCCCCCCCCC#C[C@H](O)[C@H](N)CO
InChIInChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-13,16,19H2,1H3/t17-,18+/m1/s1
InChIKeyYJXGFSAKPYAXAY-MSOLQXFVSA-N
XLogP3.37
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

non-3-yne-1,2-diol
CID 72760493
(2R)-dec-3-yn-2-ol
CID 129384454
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CID 135042011
(2S)-heptadec-3-yn-2-ol
CID 58473313
heptacos-10-yn-9-ol
CID 11058298
tetracos-13-yn-12-ol
CID 169488986
non-3-yn-2-amine
CID 85230211
2-aminodec-4-yn-1-ol
CID 170893246
2,2-dimethylheptadec-4-yn-3-ol
CID 177304706
(2S)-2-aminopentadecane-1,3-diol
CID 71424335
2-aminopentadecane-1,3-diol
CID 56979816
(2S,3R)-2-aminodocosane-1,3-diol
CID 10247786

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-aminooctadec-4-yne-1,3-diol?
The IUPAC name of (2R,3S)-2-aminooctadec-4-yne-1,3-diol (CID 14131081) is (2R,3S)-2-aminooctadec-4-yne-1,3-diol.
What is the SMILES notation for (2R,3S)-2-aminooctadec-4-yne-1,3-diol?
The canonical SMILES for (2R,3S)-2-aminooctadec-4-yne-1,3-diol is CCCCCCCCCCCCCC#C[C@H](O)[C@H](N)CO.
What is the InChIKey of (2R,3S)-2-aminooctadec-4-yne-1,3-diol?
The InChIKey is YJXGFSAKPYAXAY-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-13,16,19H2,1H3/t17-,18+/m1/s1.
What are the key properties of (2R,3S)-2-aminooctadec-4-yne-1,3-diol?
(2R,3S)-2-aminooctadec-4-yne-1,3-diol has a molecular weight of 297.48 g/mol, XLogP of 3.37, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-aminooctadec-4-yne-1,3-diol is sourced from PubChem (CID 14131081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).