2-deca-4,6,8-triynoxy-6-methyloxane-3,4,5-triol

C16H20O5 — CID 146682861

IUPAC2-deca-4,6,8-triynoxy-6-methyloxane-3,4,5-triol
SMILESCC#CC#CC#CCCCOC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C16H20O5/c1-3-4-5-6-7-8-9-10-11-20-16-15(19)14(18)13(17)12(2)21-16/h12-19H,9-11H2,1-2H3
InChIKeyBXGITTUFZVFDAJ-UHFFFAOYSA-N
MW292.33 g/mol
LogP-0.36
Rot. Bonds4

About 2-deca-4,6,8-triynoxy-6-methyloxane-3,4,5-triol

2-deca-4,6,8-triynoxy-6-methyloxane-3,4,5-triol (PubChem CID 146682861) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-deca-4,6,8-triynoxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-deca-4,6,8-triynoxy-6-methyloxane-3,4,5-triol
PubChem CID146682861
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name2-deca-4,6,8-triynoxy-6-methyloxane-3,4,5-triol
SMILESCC#CC#CC#CCCCOC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C16H20O5/c1-3-4-5-6-7-8-9-10-11-20-16-15(19)14(18)13(17)12(2)21-16/h12-19H,9-11H2,1-2H3
InChIKeyBXGITTUFZVFDAJ-UHFFFAOYSA-N
XLogP-0.36
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-deca-4,6,8-triynoxy-6-methyloxane-3,4,5-triol?
The IUPAC name of 2-deca-4,6,8-triynoxy-6-methyloxane-3,4,5-triol (CID 146682861) is 2-deca-4,6,8-triynoxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for 2-deca-4,6,8-triynoxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for 2-deca-4,6,8-triynoxy-6-methyloxane-3,4,5-triol is CC#CC#CC#CCCCOC1OC(C)C(O)C(O)C1O.
What is the InChIKey of 2-deca-4,6,8-triynoxy-6-methyloxane-3,4,5-triol?
The InChIKey is BXGITTUFZVFDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-3-4-5-6-7-8-9-10-11-20-16-15(19)14(18)13(17)12(2)21-16/h12-19H,9-11H2,1-2H3.
What are the key properties of 2-deca-4,6,8-triynoxy-6-methyloxane-3,4,5-triol?
2-deca-4,6,8-triynoxy-6-methyloxane-3,4,5-triol has a molecular weight of 292.33 g/mol, XLogP of -0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deca-4,6,8-triynoxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 146682861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).