1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene

C29H44O2 — CID 21044549

IUPAC1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene
SMILESCC(C)(C)c1cc(OCOc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C29H44O2/c1-26(2,3)20-13-21(27(4,5)6)16-24(15-20)30-19-31-25-17-22(28(7,8)9)14-23(18-25)29(10,11)12/h13-18H,19H2,1-12H3
InChIKeyOMTHTZDECBSKPD-UHFFFAOYSA-N
MW424.67 g/mol
LogP8.29
Rot. Bonds4

About 1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene

1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene (PubChem CID 21044549) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene
PubChem CID21044549
Molecular FormulaC29H44O2
Molecular Weight424.67 g/mol
Exact Mass424.33
IUPAC Name1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene
SMILESCC(C)(C)c1cc(OCOc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C29H44O2/c1-26(2,3)20-13-21(27(4,5)6)16-24(15-20)30-19-31-25-17-22(28(7,8)9)14-23(18-25)29(10,11)12/h13-18H,19H2,1-12H3
InChIKeyOMTHTZDECBSKPD-UHFFFAOYSA-N
XLogP8.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-3,5-ditert-butylbenzene
CID 57175272
1,3-ditert-butyl-5-[2-(4-methylphenoxy)ethoxy]benzene
CID 86190346
1-(3,5-ditert-butylphenoxy)butan-2-one
CID 63567284
(3,5-ditert-butylphenoxy)phosphane
CID 59664555
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
methyl 3-(3,5-ditert-butylphenoxy)propanoate
CID 43132278
1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol
CID 140533056
1,3-ditert-butyl-5-[[4-[9-[4-[(3,5-ditert-butylphenoxy)methyl]phenoxy]nonoxy]phenyl]methoxy]benzene
CID 177395046
2-(3,5-ditert-butylphenoxy)-2-methylpropan-1-amine
CID 63487662
ethane;methane;1,3,5-tritert-butylbenzene
CID 144683024
1-tert-butyl-3-ethoxy-5-propan-2-ylbenzene
CID 155760642
lithium 1-tert-butyl-3-(methoxymethoxy)benzene-5-ide
CID 23691457

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene?
The IUPAC name of 1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene (CID 21044549) is 1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene.
What is the SMILES notation for 1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene?
The canonical SMILES for 1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene is CC(C)(C)c1cc(OCOc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene?
The InChIKey is OMTHTZDECBSKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O2/c1-26(2,3)20-13-21(27(4,5)6)16-24(15-20)30-19-31-25-17-22(28(7,8)9)14-23(18-25)29(10,11)12/h13-18H,19H2,1-12H3.
What are the key properties of 1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene?
1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene has a molecular weight of 424.67 g/mol, XLogP of 8.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene is sourced from PubChem (CID 21044549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).