4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol

C35H42O4 — CID 88968242

IUPAC4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol
SMILESCCC(CC)(c1ccc(C#CC2(O)CCOCC2)c(C)c1)c1ccc(-c2ccc(CCOOC)cc2)c(C)c1
InChIInChI=1S/C35H42O4/c1-6-35(7-2,31-13-12-29(26(3)24-31)16-18-34(36)19-22-38-23-20-34)32-14-15-33(27(4)25-32)30-10-8-28(9-11-30)17-21-39-37-5/h8-15,24-25,36H,6-7,17,19-23H2,1-5H3
InChIKeyUHTBVYQUTGZANR-UHFFFAOYSA-N
MW526.72 g/mol
LogP7.09
Rot. Bonds9

About 4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol

4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol (PubChem CID 88968242) has the molecular formula C35H42O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is 4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol.

Molecular Properties

Compound Name4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol
PubChem CID88968242
Molecular FormulaC35H42O4
Molecular Weight526.72 g/mol
Exact Mass526.31
IUPAC Name4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol
SMILESCCC(CC)(c1ccc(C#CC2(O)CCOCC2)c(C)c1)c1ccc(-c2ccc(CCOOC)cc2)c(C)c1
InChIInChI=1S/C35H42O4/c1-6-35(7-2,31-13-12-29(26(3)24-31)16-18-34(36)19-22-38-23-20-34)32-14-15-33(27(4)25-32)30-10-8-28(9-11-30)17-21-39-37-5/h8-15,24-25,36H,6-7,17,19-23H2,1-5H3
InChIKeyUHTBVYQUTGZANR-UHFFFAOYSA-N
XLogP7.09
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentyl]oxysilane
CID 88968232
1-[2-[2-methyl-4-[3-[3-methyl-4-[6-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]cyclopentan-1-ol
CID 88968188
trimethyl-[4-[2-[2-methyl-4-[3-[3-methyl-4-[5-(2-methylperoxyethyl)-3-pyridinyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-yl]oxysilane
CID 88968159
trimethyl-[3-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pentan-3-yloxy]silane
CID 89188444
(E)-3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
CID 88968147
1-[2-[4-[3-[4-(4-ethylphenyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]-1-methylcycloheptane
CID 58183979
[4-[2-[4-[3-[4-(5-ethyl-3-pyridinyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]ethynyl]oxan-4-yl]oxy-trimethylsilane
CID 58183965
1-[2-(2-methyl-4-propylphenyl)ethynyl]cyclohexan-1-ol
CID 143366321
2-[5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione
CID 58598388
1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexan-1-ol;trimethyl-[1-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]cyclohexyl]oxysilane
CID 159566163
6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
CID 57483412
ethyl 5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate
CID 58598487

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol?
The IUPAC name of 4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol (CID 88968242) is 4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol.
What is the SMILES notation for 4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol?
The canonical SMILES for 4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol is CCC(CC)(c1ccc(C#CC2(O)CCOCC2)c(C)c1)c1ccc(-c2ccc(CCOOC)cc2)c(C)c1.
What is the InChIKey of 4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol?
The InChIKey is UHTBVYQUTGZANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O4/c1-6-35(7-2,31-13-12-29(26(3)24-31)16-18-34(36)19-22-38-23-20-34)32-14-15-33(27(4)25-32)30-10-8-28(9-11-30)17-21-39-37-5/h8-15,24-25,36H,6-7,17,19-23H2,1-5H3.
What are the key properties of 4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol?
4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol has a molecular weight of 526.72 g/mol, XLogP of 7.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methyl-4-[3-[3-methyl-4-[4-(2-methylperoxyethyl)phenyl]phenyl]pentan-3-yl]phenyl]ethynyl]oxan-4-ol is sourced from PubChem (CID 88968242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).