2-[[4-methyl-5-[4-[2-[4-[2-methyl-4-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]pentan-2-yl]oxymethyl]oxirane

C33H48O6 — CID 174709347

IUPAC2-[[4-methyl-5-[4-[2-[4-[2-methyl-4-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]pentan-2-yl]oxymethyl]oxirane
SMILESCC(COc1ccc(C(C)(C)c2ccc(OCC(C)CC(C)OCC3CO3)cc2)cc1)CC(C)OCC1CO1
InChIInChI=1S/C33H48O6/c1-23(15-25(3)34-19-31-21-38-31)17-36-29-11-7-27(8-12-29)33(5,6)28-9-13-30(14-10-28)37-18-24(2)16-26(4)35-20-32-22-39-32/h7-14,23-26,31-32H,15-22H2,1-6H3
InChIKeyKANHGLAZIQSSNP-UHFFFAOYSA-N
MW540.74 g/mol
LogP6.43
Rot. Bonds18

About 2-[[4-methyl-5-[4-[2-[4-[2-methyl-4-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]pentan-2-yl]oxymethyl]oxirane

2-[[4-methyl-5-[4-[2-[4-[2-methyl-4-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]pentan-2-yl]oxymethyl]oxirane (PubChem CID 174709347) has the molecular formula C33H48O6 and a molecular weight of 540.74 g/mol. Its IUPAC name is 2-[[4-methyl-5-[4-[2-[4-[2-methyl-4-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]pentan-2-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[4-methyl-5-[4-[2-[4-[2-methyl-4-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]pentan-2-yl]oxymethyl]oxirane
PubChem CID174709347
Molecular FormulaC33H48O6
Molecular Weight540.74 g/mol
Exact Mass540.35
IUPAC Name2-[[4-methyl-5-[4-[2-[4-[2-methyl-4-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]pentan-2-yl]oxymethyl]oxirane
SMILESCC(COc1ccc(C(C)(C)c2ccc(OCC(C)CC(C)OCC3CO3)cc2)cc1)CC(C)OCC1CO1
InChIInChI=1S/C33H48O6/c1-23(15-25(3)34-19-31-21-38-31)17-36-29-11-7-27(8-12-29)33(5,6)28-9-13-30(14-10-28)37-18-24(2)16-26(4)35-20-32-22-39-32/h7-14,23-26,31-32H,15-22H2,1-6H3
InChIKeyKANHGLAZIQSSNP-UHFFFAOYSA-N
XLogP6.43
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[4-[2-[4-[2-methyl-4-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]pentan-2-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[4-methyl-5-[4-[2-[4-[2-methyl-4-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]pentan-2-yl]oxymethyl]oxirane (CID 174709347) is 2-[[4-methyl-5-[4-[2-[4-[2-methyl-4-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]pentan-2-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[4-methyl-5-[4-[2-[4-[2-methyl-4-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]pentan-2-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[4-methyl-5-[4-[2-[4-[2-methyl-4-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]pentan-2-yl]oxymethyl]oxirane is CC(COc1ccc(C(C)(C)c2ccc(OCC(C)CC(C)OCC3CO3)cc2)cc1)CC(C)OCC1CO1.
What is the InChIKey of 2-[[4-methyl-5-[4-[2-[4-[2-methyl-4-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]pentan-2-yl]oxymethyl]oxirane?
The InChIKey is KANHGLAZIQSSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O6/c1-23(15-25(3)34-19-31-21-38-31)17-36-29-11-7-27(8-12-29)33(5,6)28-9-13-30(14-10-28)37-18-24(2)16-26(4)35-20-32-22-39-32/h7-14,23-26,31-32H,15-22H2,1-6H3.
What are the key properties of 2-[[4-methyl-5-[4-[2-[4-[2-methyl-4-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]pentan-2-yl]oxymethyl]oxirane?
2-[[4-methyl-5-[4-[2-[4-[2-methyl-4-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]pentan-2-yl]oxymethyl]oxirane has a molecular weight of 540.74 g/mol, XLogP of 6.43, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[4-[2-[4-[2-methyl-4-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]pentan-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 174709347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).