2-[6-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[4-(oxiran-2-yl)hexoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]hexan-3-yl]oxirane

C50H82O4 — CID 87442463

IUPAC2-[6-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[4-(oxiran-2-yl)hexoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]hexan-3-yl]oxirane
SMILESCCC(CCCOc1c(C(C)(C)CC)cc(CCc2cc(C(C)(C)CC)c(OCCCC(CC)C3CO3)c(C(C)(C)CC)c2)cc1C(C)(C)CC)C1CO1
InChIInChI=1S/C50H82O4/c1-15-37(43-33-53-43)23-21-27-51-45-39(47(7,8)17-3)29-35(30-40(45)48(9,10)18-4)25-26-36-31-41(49(11,12)19-5)46(42(32-36)50(13,14)20-6)52-28-22-24-38(16-2)44-34-54-44/h29-32,37-38,43-44H,15-28,33-34H2,1-14H3
InChIKeyPGQSVWBZGUFRHF-UHFFFAOYSA-N
MW747.20 g/mol
LogP13.39
Rot. Bonds25

About 2-[6-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[4-(oxiran-2-yl)hexoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]hexan-3-yl]oxirane

2-[6-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[4-(oxiran-2-yl)hexoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]hexan-3-yl]oxirane (PubChem CID 87442463) has the molecular formula C50H82O4 and a molecular weight of 747.20 g/mol. Its IUPAC name is 2-[6-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[4-(oxiran-2-yl)hexoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]hexan-3-yl]oxirane.

Molecular Properties

Compound Name2-[6-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[4-(oxiran-2-yl)hexoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]hexan-3-yl]oxirane
PubChem CID87442463
Molecular FormulaC50H82O4
Molecular Weight747.20 g/mol
Exact Mass746.62
IUPAC Name2-[6-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[4-(oxiran-2-yl)hexoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]hexan-3-yl]oxirane
SMILESCCC(CCCOc1c(C(C)(C)CC)cc(CCc2cc(C(C)(C)CC)c(OCCCC(CC)C3CO3)c(C(C)(C)CC)c2)cc1C(C)(C)CC)C1CO1
InChIInChI=1S/C50H82O4/c1-15-37(43-33-53-43)23-21-27-51-45-39(47(7,8)17-3)29-35(30-40(45)48(9,10)18-4)25-26-36-31-41(49(11,12)19-5)46(42(32-36)50(13,14)20-6)52-28-22-24-38(16-2)44-34-54-44/h29-32,37-38,43-44H,15-28,33-34H2,1-14H3
InChIKeyPGQSVWBZGUFRHF-UHFFFAOYSA-N
XLogP13.39
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.20
LogP ≤ 513.39
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-[6-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[4-(oxiran-2-yl)hexoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]hexan-3-yl]oxirane?
The IUPAC name of 2-[6-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[4-(oxiran-2-yl)hexoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]hexan-3-yl]oxirane (CID 87442463) is 2-[6-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[4-(oxiran-2-yl)hexoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]hexan-3-yl]oxirane.
What is the SMILES notation for 2-[6-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[4-(oxiran-2-yl)hexoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]hexan-3-yl]oxirane?
The canonical SMILES for 2-[6-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[4-(oxiran-2-yl)hexoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]hexan-3-yl]oxirane is CCC(CCCOc1c(C(C)(C)CC)cc(CCc2cc(C(C)(C)CC)c(OCCCC(CC)C3CO3)c(C(C)(C)CC)c2)cc1C(C)(C)CC)C1CO1.
What is the InChIKey of 2-[6-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[4-(oxiran-2-yl)hexoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]hexan-3-yl]oxirane?
The InChIKey is PGQSVWBZGUFRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H82O4/c1-15-37(43-33-53-43)23-21-27-51-45-39(47(7,8)17-3)29-35(30-40(45)48(9,10)18-4)25-26-36-31-41(49(11,12)19-5)46(42(32-36)50(13,14)20-6)52-28-22-24-38(16-2)44-34-54-44/h29-32,37-38,43-44H,15-28,33-34H2,1-14H3.
What are the key properties of 2-[6-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[4-(oxiran-2-yl)hexoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]hexan-3-yl]oxirane?
2-[6-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[4-(oxiran-2-yl)hexoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]hexan-3-yl]oxirane has a molecular weight of 747.20 g/mol, XLogP of 13.39, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-[3,5-bis(2-methylbutan-2-yl)-4-[4-(oxiran-2-yl)hexoxy]phenyl]ethyl]-2,6-bis(2-methylbutan-2-yl)phenoxy]hexan-3-yl]oxirane is sourced from PubChem (CID 87442463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).