1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane

C96H130O3 — CID 91587586

IUPAC1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;2-[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(C)c(C)c2C)c(C)c1C.CCCCCC1CC1c1c(C)c(C)c(C#Cc2c(C)c(C)c(O)c(C)c2C)c(C)c1C.CCCCCC1CC1c1c(C)c(C)c(C#Cc2c(C)c(C)c(OC3CCCCO3)c(C)c2C)c(C)c1C
InChIInChI=1S/C35H48O2.C31H42.C30H40O/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;1-11-12-13-14-27-17-30(27)31-25(9)23(7)29(24(8)26(31)10)16-15-28-21(5)19(3)18(2)20(4)22(28)6;1-10-11-12-13-25-16-28(25)29-21(6)17(2)26(18(3)22(29)7)14-15-27-19(4)23(8)30(31)24(9)20(27)5/h29,32-33H,10-16,19-20H2,1-9H3;27,30H,11-14,17H2,1-10H3;25,28,31H,10-13,16H2,1-9H3
InChIKeyMZZHJQAMDHEZMH-UHFFFAOYSA-N
MW1332.09 g/mol
LogP25.63
Rot. Bonds17

About 1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane

1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane (PubChem CID 91587586) has the molecular formula C96H130O3 and a molecular weight of 1332.09 g/mol. Its IUPAC name is 1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane.

Molecular Properties

Compound Name1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane
PubChem CID91587586
Molecular FormulaC96H130O3
Molecular Weight1332.09 g/mol
Exact Mass1331.00
IUPAC Name1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;2-[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(C)c(C)c2C)c(C)c1C.CCCCCC1CC1c1c(C)c(C)c(C#Cc2c(C)c(C)c(O)c(C)c2C)c(C)c1C.CCCCCC1CC1c1c(C)c(C)c(C#Cc2c(C)c(C)c(OC3CCCCO3)c(C)c2C)c(C)c1C
InChIInChI=1S/C35H48O2.C31H42.C30H40O/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;1-11-12-13-14-27-17-30(27)31-25(9)23(7)29(24(8)26(31)10)16-15-28-21(5)19(3)18(2)20(4)22(28)6;1-10-11-12-13-25-16-28(25)29-21(6)17(2)26(18(3)22(29)7)14-15-27-19(4)23(8)30(31)24(9)20(27)5/h29,32-33H,10-16,19-20H2,1-9H3;27,30H,11-14,17H2,1-10H3;25,28,31H,10-13,16H2,1-9H3
InChIKeyMZZHJQAMDHEZMH-UHFFFAOYSA-N
XLogP25.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001332.09
LogP ≤ 525.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane with MolForge

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Related Compounds

2-(4-ethynyl-2,3,5,6-tetramethylphenoxy)oxane;1,2,3,4,5-pentamethyl-6-(2-pentylcyclopropyl)benzene;1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane
CID 158065409
2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane
CID 21359867
1,2,3,4,5-pentamethyl-6-(2-pentylcyclopropyl)benzene
CID 21359634
2-[2-heptyl-5,6-dimethoxy-3-methyl-4-(oxan-2-yloxy)phenoxy]oxane
CID 162470187
2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane
CID 67908197
2-octacosoxyoxane
CID 11214102
(3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one
CID 11015653
trans-(1R,3R)-2-imino-5-(oxan-2-yloxy)cyclohexane-1,3-diol
CID 89143909
2-iodo-6-methyl-4-(oxan-2-yloxy)phenol
CID 166783804
(2R,3S)-2-octyl-3-pentyloxane
CID 20849211
2-(2-hexylphenoxy)oxane
CID 70186744
7-[(1R,2S)-2-octylcyclopentyl]-1-(oxan-2-yloxy)hepta-1,3-dien-1-ol
CID 154152557

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane?
The IUPAC name of 1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane (CID 91587586) is 1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;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 1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane?
The canonical SMILES for 1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;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(C)c(C)c2C)c(C)c1C.CCCCCC1CC1c1c(C)c(C)c(C#Cc2c(C)c(C)c(O)c(C)c2C)c(C)c1C.CCCCCC1CC1c1c(C)c(C)c(C#Cc2c(C)c(C)c(OC3CCCCO3)c(C)c2C)c(C)c1C.
What is the InChIKey of 1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane?
The InChIKey is MZZHJQAMDHEZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O2.C31H42.C30H40O/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;1-11-12-13-14-27-17-30(27)31-25(9)23(7)29(24(8)26(31)10)16-15-28-21(5)19(3)18(2)20(4)22(28)6;1-10-11-12-13-25-16-28(25)29-21(6)17(2)26(18(3)22(29)7)14-15-27-19(4)23(8)30(31)24(9)20(27)5/h29,32-33H,10-16,19-20H2,1-9H3;27,30H,11-14,17H2,1-10H3;25,28,31H,10-13,16H2,1-9H3.
What are the key properties of 1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;2-[2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenoxy]oxane?
1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;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 1332.09 g/mol, XLogP of 25.63, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentamethyl-6-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]benzene;2,3,5,6-tetramethyl-4-[2-[2,3,5,6-tetramethyl-4-(2-pentylcyclopropyl)phenyl]ethynyl]phenol;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 91587586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).