1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

C18H22O4 — CID 3065682

IUPAC1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3ccc(C#CCOC)cc3)(OC1)OC2
InChIInChI=1S/C18H22O4/c1-3-10-17-12-20-18(21-13-17,22-14-17)16-8-6-15(7-9-16)5-4-11-19-2/h6-9H,3,10-14H2,1-2H3
InChIKeyVIISIOYUQNHWSX-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.66
Rot. Bonds4

About 1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 3065682) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID3065682
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(c3ccc(C#CCOC)cc3)(OC1)OC2
InChIInChI=1S/C18H22O4/c1-3-10-17-12-20-18(21-13-17,22-14-17)16-8-6-15(7-9-16)5-4-11-19-2/h6-9H,3,10-14H2,1-2H3
InChIKeyVIISIOYUQNHWSX-UHFFFAOYSA-N
XLogP2.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 3065682) is 1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCC12COC(c3ccc(C#CCOC)cc3)(OC1)OC2.
What is the InChIKey of 1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is VIISIOYUQNHWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-3-10-17-12-20-18(21-13-17,22-14-17)16-8-6-15(7-9-16)5-4-11-19-2/h6-9H,3,10-14H2,1-2H3.
What are the key properties of 1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 302.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 3065682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).