acetylene;6-aminohexane-1,3,4-triol;methanol

C9H21NO4 — CID 144515010

IUPACacetylene;6-aminohexane-1,3,4-triol;methanol
SMILESC#C.CO.NCCC(O)C(O)CCO
InChIInChI=1S/C6H15NO3.C2H2.CH4O/c7-3-1-5(9)6(10)2-4-8;2*1-2/h5-6,8-10H,1-4,7H2;1-2H;2H,1H3
InChIKeyJTAKBCRASHECAD-UHFFFAOYSA-N
MW207.27 g/mol
LogP-1.70
Rot. Bonds5

About acetylene;6-aminohexane-1,3,4-triol;methanol

acetylene;6-aminohexane-1,3,4-triol;methanol (PubChem CID 144515010) has the molecular formula C9H21NO4 and a molecular weight of 207.27 g/mol. Its IUPAC name is acetylene;6-aminohexane-1,3,4-triol;methanol.

Molecular Properties

Compound Nameacetylene;6-aminohexane-1,3,4-triol;methanol
PubChem CID144515010
Molecular FormulaC9H21NO4
Molecular Weight207.27 g/mol
Exact Mass207.15
IUPAC Nameacetylene;6-aminohexane-1,3,4-triol;methanol
SMILESC#C.CO.NCCC(O)C(O)CCO
InChIInChI=1S/C6H15NO3.C2H2.CH4O/c7-3-1-5(9)6(10)2-4-8;2*1-2/h5-6,8-10H,1-4,7H2;1-2H;2H,1H3
InChIKeyJTAKBCRASHECAD-UHFFFAOYSA-N
XLogP-1.70
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-heptane-1,3,4,6-tetrol
CID 89087097
5-amino-4-methylpentane-1,3-diol
CID 141480720
1,3-diaminopropan-1-ol
CID 10419133
(4S)-1,4-diaminohexan-3-ol
CID 149307886
3,5-diaminopentan-1-ol;hydrobromide
CID 175509083
tris(2-aminoethanol);propan-2-ol;titanium
CID 173415669
1,2-diaminopentane-1,3,5-triol
CID 57298099
octane-1,3,4,5-tetrol
CID 18506400
4-ethylhexane-1,3-diol
CID 57229845
(4R)-6-aminohexane-1,4-diol
CID 89292424
2-aminohexane-1,1,3,4,6-pentol
CID 89321617
2-aminoethanol;propane-1,1-diol
CID 88518162

Frequently Asked Questions

What is the IUPAC name of acetylene;6-aminohexane-1,3,4-triol;methanol?
The IUPAC name of acetylene;6-aminohexane-1,3,4-triol;methanol (CID 144515010) is acetylene;6-aminohexane-1,3,4-triol;methanol.
What is the SMILES notation for acetylene;6-aminohexane-1,3,4-triol;methanol?
The canonical SMILES for acetylene;6-aminohexane-1,3,4-triol;methanol is C#C.CO.NCCC(O)C(O)CCO.
What is the InChIKey of acetylene;6-aminohexane-1,3,4-triol;methanol?
The InChIKey is JTAKBCRASHECAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3.C2H2.CH4O/c7-3-1-5(9)6(10)2-4-8;2*1-2/h5-6,8-10H,1-4,7H2;1-2H;2H,1H3.
What are the key properties of acetylene;6-aminohexane-1,3,4-triol;methanol?
acetylene;6-aminohexane-1,3,4-triol;methanol has a molecular weight of 207.27 g/mol, XLogP of -1.70, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;6-aminohexane-1,3,4-triol;methanol is sourced from PubChem (CID 144515010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).