1-(7-methoxyhept-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

C16H26O4 — CID 19373324

IUPAC1-(7-methoxyhept-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(CCCCC#CCOC)(OC1)OC2
InChIInChI=1S/C16H26O4/c1-3-9-15-12-18-16(19-13-15,20-14-15)10-7-5-4-6-8-11-17-2/h3-5,7,9-14H2,1-2H3
InChIKeyOXMJQQVWWWHWMR-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.71
Rot. Bonds7

About 1-(7-methoxyhept-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

1-(7-methoxyhept-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 19373324) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-(7-methoxyhept-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(7-methoxyhept-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID19373324
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name1-(7-methoxyhept-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(CCCCC#CCOC)(OC1)OC2
InChIInChI=1S/C16H26O4/c1-3-9-15-12-18-16(19-13-15,20-14-15)10-7-5-4-6-8-11-17-2/h3-5,7,9-14H2,1-2H3
InChIKeyOXMJQQVWWWHWMR-UHFFFAOYSA-N
XLogP2.71
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(7-methoxyhept-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(7-methoxyhept-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 19373324) is 1-(7-methoxyhept-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(7-methoxyhept-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(7-methoxyhept-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCC12COC(CCCCC#CCOC)(OC1)OC2.
What is the InChIKey of 1-(7-methoxyhept-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is OXMJQQVWWWHWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-9-15-12-18-16(19-13-15,20-14-15)10-7-5-4-6-8-11-17-2/h3-5,7,9-14H2,1-2H3.
What are the key properties of 1-(7-methoxyhept-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-(7-methoxyhept-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 282.38 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxyhept-5-ynyl)-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 19373324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).