bis(hepta-1,3,5-trien-4-yloxy)-methylphosphane

C15H21O2P — CID 91249339

IUPACbis(hepta-1,3,5-trien-4-yloxy)-methylphosphane
SMILESC=CC=C(C=CC)OP(C)OC(C=CC)=CC=C
InChIInChI=1S/C15H21O2P/c1-6-10-14(11-7-2)16-18(5)17-15(12-8-3)13-9-4/h6-13H,1,3H2,2,4-5H3
InChIKeyFGTYPKJXJUFZAP-UHFFFAOYSA-N
MW264.31 g/mol
LogP5.25
Rot. Bonds8

About bis(hepta-1,3,5-trien-4-yloxy)-methylphosphane

bis(hepta-1,3,5-trien-4-yloxy)-methylphosphane (PubChem CID 91249339) has the molecular formula C15H21O2P and a molecular weight of 264.31 g/mol. Its IUPAC name is bis(hepta-1,3,5-trien-4-yloxy)-methylphosphane.

Molecular Properties

Compound Namebis(hepta-1,3,5-trien-4-yloxy)-methylphosphane
PubChem CID91249339
Molecular FormulaC15H21O2P
Molecular Weight264.31 g/mol
Exact Mass264.13
IUPAC Namebis(hepta-1,3,5-trien-4-yloxy)-methylphosphane
SMILESC=CC=C(C=CC)OP(C)OC(C=CC)=CC=C
InChIInChI=1S/C15H21O2P/c1-6-10-14(11-7-2)16-18(5)17-15(12-8-3)13-9-4/h6-13H,1,3H2,2,4-5H3
InChIKeyFGTYPKJXJUFZAP-UHFFFAOYSA-N
XLogP5.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.31
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(hepta-1,3,5-trien-4-yloxy)-methylphosphane?
The IUPAC name of bis(hepta-1,3,5-trien-4-yloxy)-methylphosphane (CID 91249339) is bis(hepta-1,3,5-trien-4-yloxy)-methylphosphane.
What is the SMILES notation for bis(hepta-1,3,5-trien-4-yloxy)-methylphosphane?
The canonical SMILES for bis(hepta-1,3,5-trien-4-yloxy)-methylphosphane is C=CC=C(C=CC)OP(C)OC(C=CC)=CC=C.
What is the InChIKey of bis(hepta-1,3,5-trien-4-yloxy)-methylphosphane?
The InChIKey is FGTYPKJXJUFZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O2P/c1-6-10-14(11-7-2)16-18(5)17-15(12-8-3)13-9-4/h6-13H,1,3H2,2,4-5H3.
What are the key properties of bis(hepta-1,3,5-trien-4-yloxy)-methylphosphane?
bis(hepta-1,3,5-trien-4-yloxy)-methylphosphane has a molecular weight of 264.31 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hepta-1,3,5-trien-4-yloxy)-methylphosphane is sourced from PubChem (CID 91249339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).