2-[2-[4-[3,5-bis(2-methylheptan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]-2,6-bis(2-methylheptan-2-yl)phenoxy]ethyl]oxirane

C52H86O4 — CID 87442705

IUPAC2-[2-[4-[3,5-bis(2-methylheptan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]-2,6-bis(2-methylheptan-2-yl)phenoxy]ethyl]oxirane
SMILESCCCCCC(C)(C)c1cc(-c2cc(C(C)(C)CCCCC)c(OCCC3CO3)c(C(C)(C)CCCCC)c2)cc(C(C)(C)CCCCC)c1OCCC1CO1
InChIInChI=1S/C52H86O4/c1-13-17-21-27-49(5,6)43-33-39(34-44(50(7,8)28-22-18-14-2)47(43)53-31-25-41-37-55-41)40-35-45(51(9,10)29-23-19-15-3)48(54-32-26-42-38-56-42)46(36-40)52(11,12)30-24-20-16-4/h33-36,41-42H,13-32,37-38H2,1-12H3
InChIKeyGECVZFFCYPXUNQ-UHFFFAOYSA-N
MW775.26 g/mol
LogP15.12
Rot. Bonds29

About 2-[2-[4-[3,5-bis(2-methylheptan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]-2,6-bis(2-methylheptan-2-yl)phenoxy]ethyl]oxirane

2-[2-[4-[3,5-bis(2-methylheptan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]-2,6-bis(2-methylheptan-2-yl)phenoxy]ethyl]oxirane (PubChem CID 87442705) has the molecular formula C52H86O4 and a molecular weight of 775.26 g/mol. Its IUPAC name is 2-[2-[4-[3,5-bis(2-methylheptan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]-2,6-bis(2-methylheptan-2-yl)phenoxy]ethyl]oxirane.

Molecular Properties

Compound Name2-[2-[4-[3,5-bis(2-methylheptan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]-2,6-bis(2-methylheptan-2-yl)phenoxy]ethyl]oxirane
PubChem CID87442705
Molecular FormulaC52H86O4
Molecular Weight775.26 g/mol
Exact Mass774.65
IUPAC Name2-[2-[4-[3,5-bis(2-methylheptan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]-2,6-bis(2-methylheptan-2-yl)phenoxy]ethyl]oxirane
SMILESCCCCCC(C)(C)c1cc(-c2cc(C(C)(C)CCCCC)c(OCCC3CO3)c(C(C)(C)CCCCC)c2)cc(C(C)(C)CCCCC)c1OCCC1CO1
InChIInChI=1S/C52H86O4/c1-13-17-21-27-49(5,6)43-33-39(34-44(50(7,8)28-22-18-14-2)47(43)53-31-25-41-37-55-41)40-35-45(51(9,10)29-23-19-15-3)48(54-32-26-42-38-56-42)46(36-40)52(11,12)30-24-20-16-4/h33-36,41-42H,13-32,37-38H2,1-12H3
InChIKeyGECVZFFCYPXUNQ-UHFFFAOYSA-N
XLogP15.12
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.26
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3,5-bis(2-methylheptan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]-2,6-bis(2-methylheptan-2-yl)phenoxy]ethyl]oxirane?
The IUPAC name of 2-[2-[4-[3,5-bis(2-methylheptan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]-2,6-bis(2-methylheptan-2-yl)phenoxy]ethyl]oxirane (CID 87442705) is 2-[2-[4-[3,5-bis(2-methylheptan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]-2,6-bis(2-methylheptan-2-yl)phenoxy]ethyl]oxirane.
What is the SMILES notation for 2-[2-[4-[3,5-bis(2-methylheptan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]-2,6-bis(2-methylheptan-2-yl)phenoxy]ethyl]oxirane?
The canonical SMILES for 2-[2-[4-[3,5-bis(2-methylheptan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]-2,6-bis(2-methylheptan-2-yl)phenoxy]ethyl]oxirane is CCCCCC(C)(C)c1cc(-c2cc(C(C)(C)CCCCC)c(OCCC3CO3)c(C(C)(C)CCCCC)c2)cc(C(C)(C)CCCCC)c1OCCC1CO1.
What is the InChIKey of 2-[2-[4-[3,5-bis(2-methylheptan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]-2,6-bis(2-methylheptan-2-yl)phenoxy]ethyl]oxirane?
The InChIKey is GECVZFFCYPXUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H86O4/c1-13-17-21-27-49(5,6)43-33-39(34-44(50(7,8)28-22-18-14-2)47(43)53-31-25-41-37-55-41)40-35-45(51(9,10)29-23-19-15-3)48(54-32-26-42-38-56-42)46(36-40)52(11,12)30-24-20-16-4/h33-36,41-42H,13-32,37-38H2,1-12H3.
What are the key properties of 2-[2-[4-[3,5-bis(2-methylheptan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]-2,6-bis(2-methylheptan-2-yl)phenoxy]ethyl]oxirane?
2-[2-[4-[3,5-bis(2-methylheptan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]-2,6-bis(2-methylheptan-2-yl)phenoxy]ethyl]oxirane has a molecular weight of 775.26 g/mol, XLogP of 15.12, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3,5-bis(2-methylheptan-2-yl)-4-[2-(oxiran-2-yl)ethoxy]phenyl]-2,6-bis(2-methylheptan-2-yl)phenoxy]ethyl]oxirane is sourced from PubChem (CID 87442705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).