methyl 10-(oxan-2-yloxy)-7-oxodeca-2,8-diynoate

C16H20O5 — CID 10827478

IUPACmethyl 10-(oxan-2-yloxy)-7-oxodeca-2,8-diynoate
SMILESCOC(=O)C#CCCCC(=O)C#CCOC1CCCCO1
InChIInChI=1S/C16H20O5/c1-19-15(18)10-4-2-3-8-14(17)9-7-13-21-16-11-5-6-12-20-16/h16H,2-3,5-6,8,11-13H2,1H3
InChIKeyDKWODIQIRAQWOA-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.45
Rot. Bonds5

About methyl 10-(oxan-2-yloxy)-7-oxodeca-2,8-diynoate

methyl 10-(oxan-2-yloxy)-7-oxodeca-2,8-diynoate (PubChem CID 10827478) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 10-(oxan-2-yloxy)-7-oxodeca-2,8-diynoate.

Molecular Properties

Compound Namemethyl 10-(oxan-2-yloxy)-7-oxodeca-2,8-diynoate
PubChem CID10827478
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl 10-(oxan-2-yloxy)-7-oxodeca-2,8-diynoate
SMILESCOC(=O)C#CCCCC(=O)C#CCOC1CCCCO1
InChIInChI=1S/C16H20O5/c1-19-15(18)10-4-2-3-8-14(17)9-7-13-21-16-11-5-6-12-20-16/h16H,2-3,5-6,8,11-13H2,1H3
InChIKeyDKWODIQIRAQWOA-UHFFFAOYSA-N
XLogP1.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 10-(oxan-2-yloxy)-7-oxodeca-2,8-diynoate?
The IUPAC name of methyl 10-(oxan-2-yloxy)-7-oxodeca-2,8-diynoate (CID 10827478) is methyl 10-(oxan-2-yloxy)-7-oxodeca-2,8-diynoate.
What is the SMILES notation for methyl 10-(oxan-2-yloxy)-7-oxodeca-2,8-diynoate?
The canonical SMILES for methyl 10-(oxan-2-yloxy)-7-oxodeca-2,8-diynoate is COC(=O)C#CCCCC(=O)C#CCOC1CCCCO1.
What is the InChIKey of methyl 10-(oxan-2-yloxy)-7-oxodeca-2,8-diynoate?
The InChIKey is DKWODIQIRAQWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-19-15(18)10-4-2-3-8-14(17)9-7-13-21-16-11-5-6-12-20-16/h16H,2-3,5-6,8,11-13H2,1H3.
What are the key properties of methyl 10-(oxan-2-yloxy)-7-oxodeca-2,8-diynoate?
methyl 10-(oxan-2-yloxy)-7-oxodeca-2,8-diynoate has a molecular weight of 292.33 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-(oxan-2-yloxy)-7-oxodeca-2,8-diynoate is sourced from PubChem (CID 10827478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).