2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane

C35H48O2 — CID 21359867

IUPAC2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane
SMILESCCCCCC1CC1c1c(C)c(C)c(C#Cc2c(C)c(C)c(OC3CCCCO3)c(C)c2C)c(C)c1C
InChIInChI=1S/C35H48O2/c1-10-11-12-15-29-20-32(29)34-25(6)21(2)30(22(3)26(34)7)17-18-31-23(4)27(8)35(28(9)24(31)5)37-33-16-13-14-19-36-33/h29,32-33H,10-16,19-20H2,1-9H3
InChIKeyWBAYXSNEHXYQJD-UHFFFAOYSA-N
MW500.77 g/mol
LogP9.14
Rot. Bonds7

About 2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane

2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane (PubChem CID 21359867) has the molecular formula C35H48O2 and a molecular weight of 500.77 g/mol. Its IUPAC name is 2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane.

Molecular Properties

Compound Name2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane
PubChem CID21359867
Molecular FormulaC35H48O2
Molecular Weight500.77 g/mol
Exact Mass500.37
IUPAC Name2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane
SMILESCCCCCC1CC1c1c(C)c(C)c(C#Cc2c(C)c(C)c(OC3CCCCO3)c(C)c2C)c(C)c1C
InChIInChI=1S/C35H48O2/c1-10-11-12-15-29-20-32(29)34-25(6)21(2)30(22(3)26(34)7)17-18-31-23(4)27(8)35(28(9)24(31)5)37-33-16-13-14-19-36-33/h29,32-33H,10-16,19-20H2,1-9H3
InChIKeyWBAYXSNEHXYQJD-UHFFFAOYSA-N
XLogP9.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.77
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane?
The IUPAC name of 2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane (CID 21359867) is 2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane.
What is the SMILES notation for 2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane?
The canonical SMILES for 2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane is CCCCCC1CC1c1c(C)c(C)c(C#Cc2c(C)c(C)c(OC3CCCCO3)c(C)c2C)c(C)c1C.
What is the InChIKey of 2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane?
The InChIKey is WBAYXSNEHXYQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O2/c1-10-11-12-15-29-20-32(29)34-25(6)21(2)30(22(3)26(34)7)17-18-31-23(4)27(8)35(28(9)24(31)5)37-33-16-13-14-19-36-33/h29,32-33H,10-16,19-20H2,1-9H3.
What are the key properties of 2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane?
2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane has a molecular weight of 500.77 g/mol, XLogP of 9.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane is sourced from PubChem (CID 21359867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).