2-[1-[4-[1-(oxan-2-yloxy)-4-propylcyclohexyl]buta-1,3-diynyl]-4-propylcyclohexyl]oxyoxane

C32H50O4 — CID 59309325

IUPAC2-[1-[4-[1-(oxan-2-yloxy)-4-propylcyclohexyl]buta-1,3-diynyl]-4-propylcyclohexyl]oxyoxane
SMILESCCCC1CCC(C#CC#CC2(OC3CCCCO3)CCC(CCC)CC2)(OC2CCCCO2)CC1
InChIInChI=1S/C32H50O4/c1-3-11-27-15-21-31(22-16-27,35-29-13-5-9-25-33-29)19-7-8-20-32(36-30-14-6-10-26-34-30)23-17-28(12-4-2)18-24-32/h27-30H,3-6,9-18,21-26H2,1-2H3
InChIKeyDHFHAPRNYPTURH-UHFFFAOYSA-N
MW498.75 g/mol
LogP7.54
Rot. Bonds8

About 2-[1-[4-[1-(oxan-2-yloxy)-4-propylcyclohexyl]buta-1,3-diynyl]-4-propylcyclohexyl]oxyoxane

2-[1-[4-[1-(oxan-2-yloxy)-4-propylcyclohexyl]buta-1,3-diynyl]-4-propylcyclohexyl]oxyoxane (PubChem CID 59309325) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is 2-[1-[4-[1-(oxan-2-yloxy)-4-propylcyclohexyl]buta-1,3-diynyl]-4-propylcyclohexyl]oxyoxane.

Molecular Properties

Compound Name2-[1-[4-[1-(oxan-2-yloxy)-4-propylcyclohexyl]buta-1,3-diynyl]-4-propylcyclohexyl]oxyoxane
PubChem CID59309325
Molecular FormulaC32H50O4
Molecular Weight498.75 g/mol
Exact Mass498.37
IUPAC Name2-[1-[4-[1-(oxan-2-yloxy)-4-propylcyclohexyl]buta-1,3-diynyl]-4-propylcyclohexyl]oxyoxane
SMILESCCCC1CCC(C#CC#CC2(OC3CCCCO3)CCC(CCC)CC2)(OC2CCCCO2)CC1
InChIInChI=1S/C32H50O4/c1-3-11-27-15-21-31(22-16-27,35-29-13-5-9-25-33-29)19-7-8-20-32(36-30-14-6-10-26-34-30)23-17-28(12-4-2)18-24-32/h27-30H,3-6,9-18,21-26H2,1-2H3
InChIKeyDHFHAPRNYPTURH-UHFFFAOYSA-N
XLogP7.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 57.54
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 2-[1-[4-[1-(oxan-2-yloxy)-4-propylcyclohexyl]buta-1,3-diynyl]-4-propylcyclohexyl]oxyoxane?
The IUPAC name of 2-[1-[4-[1-(oxan-2-yloxy)-4-propylcyclohexyl]buta-1,3-diynyl]-4-propylcyclohexyl]oxyoxane (CID 59309325) is 2-[1-[4-[1-(oxan-2-yloxy)-4-propylcyclohexyl]buta-1,3-diynyl]-4-propylcyclohexyl]oxyoxane.
What is the SMILES notation for 2-[1-[4-[1-(oxan-2-yloxy)-4-propylcyclohexyl]buta-1,3-diynyl]-4-propylcyclohexyl]oxyoxane?
The canonical SMILES for 2-[1-[4-[1-(oxan-2-yloxy)-4-propylcyclohexyl]buta-1,3-diynyl]-4-propylcyclohexyl]oxyoxane is CCCC1CCC(C#CC#CC2(OC3CCCCO3)CCC(CCC)CC2)(OC2CCCCO2)CC1.
What is the InChIKey of 2-[1-[4-[1-(oxan-2-yloxy)-4-propylcyclohexyl]buta-1,3-diynyl]-4-propylcyclohexyl]oxyoxane?
The InChIKey is DHFHAPRNYPTURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O4/c1-3-11-27-15-21-31(22-16-27,35-29-13-5-9-25-33-29)19-7-8-20-32(36-30-14-6-10-26-34-30)23-17-28(12-4-2)18-24-32/h27-30H,3-6,9-18,21-26H2,1-2H3.
What are the key properties of 2-[1-[4-[1-(oxan-2-yloxy)-4-propylcyclohexyl]buta-1,3-diynyl]-4-propylcyclohexyl]oxyoxane?
2-[1-[4-[1-(oxan-2-yloxy)-4-propylcyclohexyl]buta-1,3-diynyl]-4-propylcyclohexyl]oxyoxane has a molecular weight of 498.75 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[1-(oxan-2-yloxy)-4-propylcyclohexyl]buta-1,3-diynyl]-4-propylcyclohexyl]oxyoxane is sourced from PubChem (CID 59309325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).