2-[(2-tert-butylphenoxy)methyl]oxirane;1,4-diethyl-2-methoxynaphthalene;ethane;2-[(2-methylphenoxy)methyl]oxirane;2-methylpropane;2-(phenoxymethyl)oxirane

C55H80O7 — CID 165099678

IUPAC2-[(2-tert-butylphenoxy)methyl]oxirane;1,4-diethyl-2-methoxynaphthalene;ethane;2-[(2-methylphenoxy)methyl]oxirane;2-methylpropane;2-(phenoxymethyl)oxirane
SMILESCC.CC.CC(C)(C)c1ccccc1OCC1CO1.CC(C)C.CCc1cc(OC)c(CC)c2ccccc12.Cc1ccccc1OCC1CO1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C15H18O.C13H18O2.C10H12O2.C9H10O2.C4H10.2C2H6/c1-4-11-10-15(16-3)12(5-2)14-9-7-6-8-13(11)14;1-13(2,3)11-6-4-5-7-12(11)15-9-10-8-14-10;1-8-4-2-3-5-10(8)12-7-9-6-11-9;1-2-4-8(5-3-1)10-6-9-7-11-9;1-4(2)3;2*1-2/h6-10H,4-5H2,1-3H3;4-7,10H,8-9H2,1-3H3;2-5,9H,6-7H2,1H3;1-5,9H,6-7H2;4H,1-3H3;2*1-2H3
InChIKeyYCNSRLDHXSSJFA-UHFFFAOYSA-N
MW853.24 g/mol
LogP13.69
Rot. Bonds12

About 2-[(2-tert-butylphenoxy)methyl]oxirane;1,4-diethyl-2-methoxynaphthalene;ethane;2-[(2-methylphenoxy)methyl]oxirane;2-methylpropane;2-(phenoxymethyl)oxirane

2-[(2-tert-butylphenoxy)methyl]oxirane;1,4-diethyl-2-methoxynaphthalene;ethane;2-[(2-methylphenoxy)methyl]oxirane;2-methylpropane;2-(phenoxymethyl)oxirane (PubChem CID 165099678) has the molecular formula C55H80O7 and a molecular weight of 853.24 g/mol. Its IUPAC name is 2-[(2-tert-butylphenoxy)methyl]oxirane;1,4-diethyl-2-methoxynaphthalene;ethane;2-[(2-methylphenoxy)methyl]oxirane;2-methylpropane;2-(phenoxymethyl)oxirane.

Molecular Properties

Compound Name2-[(2-tert-butylphenoxy)methyl]oxirane;1,4-diethyl-2-methoxynaphthalene;ethane;2-[(2-methylphenoxy)methyl]oxirane;2-methylpropane;2-(phenoxymethyl)oxirane
PubChem CID165099678
Molecular FormulaC55H80O7
Molecular Weight853.24 g/mol
Exact Mass852.59
IUPAC Name2-[(2-tert-butylphenoxy)methyl]oxirane;1,4-diethyl-2-methoxynaphthalene;ethane;2-[(2-methylphenoxy)methyl]oxirane;2-methylpropane;2-(phenoxymethyl)oxirane
SMILESCC.CC.CC(C)(C)c1ccccc1OCC1CO1.CC(C)C.CCc1cc(OC)c(CC)c2ccccc12.Cc1ccccc1OCC1CO1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C15H18O.C13H18O2.C10H12O2.C9H10O2.C4H10.2C2H6/c1-4-11-10-15(16-3)12(5-2)14-9-7-6-8-13(11)14;1-13(2,3)11-6-4-5-7-12(11)15-9-10-8-14-10;1-8-4-2-3-5-10(8)12-7-9-6-11-9;1-2-4-8(5-3-1)10-6-9-7-11-9;1-4(2)3;2*1-2/h6-10H,4-5H2,1-3H3;4-7,10H,8-9H2,1-3H3;2-5,9H,6-7H2,1H3;1-5,9H,6-7H2;4H,1-3H3;2*1-2H3
InChIKeyYCNSRLDHXSSJFA-UHFFFAOYSA-N
XLogP13.69
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.24
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(2-tert-butylphenoxy)methyl]oxirane;1,4-diethyl-2-methoxynaphthalene;ethane;2-[(2-methylphenoxy)methyl]oxirane;2-methylpropane;2-(phenoxymethyl)oxirane?
The IUPAC name of 2-[(2-tert-butylphenoxy)methyl]oxirane;1,4-diethyl-2-methoxynaphthalene;ethane;2-[(2-methylphenoxy)methyl]oxirane;2-methylpropane;2-(phenoxymethyl)oxirane (CID 165099678) is 2-[(2-tert-butylphenoxy)methyl]oxirane;1,4-diethyl-2-methoxynaphthalene;ethane;2-[(2-methylphenoxy)methyl]oxirane;2-methylpropane;2-(phenoxymethyl)oxirane.
What is the SMILES notation for 2-[(2-tert-butylphenoxy)methyl]oxirane;1,4-diethyl-2-methoxynaphthalene;ethane;2-[(2-methylphenoxy)methyl]oxirane;2-methylpropane;2-(phenoxymethyl)oxirane?
The canonical SMILES for 2-[(2-tert-butylphenoxy)methyl]oxirane;1,4-diethyl-2-methoxynaphthalene;ethane;2-[(2-methylphenoxy)methyl]oxirane;2-methylpropane;2-(phenoxymethyl)oxirane is CC.CC.CC(C)(C)c1ccccc1OCC1CO1.CC(C)C.CCc1cc(OC)c(CC)c2ccccc12.Cc1ccccc1OCC1CO1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of 2-[(2-tert-butylphenoxy)methyl]oxirane;1,4-diethyl-2-methoxynaphthalene;ethane;2-[(2-methylphenoxy)methyl]oxirane;2-methylpropane;2-(phenoxymethyl)oxirane?
The InChIKey is YCNSRLDHXSSJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O.C13H18O2.C10H12O2.C9H10O2.C4H10.2C2H6/c1-4-11-10-15(16-3)12(5-2)14-9-7-6-8-13(11)14;1-13(2,3)11-6-4-5-7-12(11)15-9-10-8-14-10;1-8-4-2-3-5-10(8)12-7-9-6-11-9;1-2-4-8(5-3-1)10-6-9-7-11-9;1-4(2)3;2*1-2/h6-10H,4-5H2,1-3H3;4-7,10H,8-9H2,1-3H3;2-5,9H,6-7H2,1H3;1-5,9H,6-7H2;4H,1-3H3;2*1-2H3.
What are the key properties of 2-[(2-tert-butylphenoxy)methyl]oxirane;1,4-diethyl-2-methoxynaphthalene;ethane;2-[(2-methylphenoxy)methyl]oxirane;2-methylpropane;2-(phenoxymethyl)oxirane?
2-[(2-tert-butylphenoxy)methyl]oxirane;1,4-diethyl-2-methoxynaphthalene;ethane;2-[(2-methylphenoxy)methyl]oxirane;2-methylpropane;2-(phenoxymethyl)oxirane has a molecular weight of 853.24 g/mol, XLogP of 13.69, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylphenoxy)methyl]oxirane;1,4-diethyl-2-methoxynaphthalene;ethane;2-[(2-methylphenoxy)methyl]oxirane;2-methylpropane;2-(phenoxymethyl)oxirane is sourced from PubChem (CID 165099678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).