1-(2,2-dimethylbutoxy)-3-[2-[3-(2,2-dimethylbutoxy)phenoxy]ethoxy]benzene

C26H38O4 — CID 20738671

IUPAC1-(2,2-dimethylbutoxy)-3-[2-[3-(2,2-dimethylbutoxy)phenoxy]ethoxy]benzene
SMILESCCC(C)(C)COc1cccc(OCCOc2cccc(OCC(C)(C)CC)c2)c1
InChIInChI=1S/C26H38O4/c1-7-25(3,4)19-29-23-13-9-11-21(17-23)27-15-16-28-22-12-10-14-24(18-22)30-20-26(5,6)8-2/h9-14,17-18H,7-8,15-16,19-20H2,1-6H3
InChIKeyXZTWKRUDPWVKOS-UHFFFAOYSA-N
MW414.59 g/mol
LogP6.77
Rot. Bonds13

About 1-(2,2-dimethylbutoxy)-3-[2-[3-(2,2-dimethylbutoxy)phenoxy]ethoxy]benzene

1-(2,2-dimethylbutoxy)-3-[2-[3-(2,2-dimethylbutoxy)phenoxy]ethoxy]benzene (PubChem CID 20738671) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-(2,2-dimethylbutoxy)-3-[2-[3-(2,2-dimethylbutoxy)phenoxy]ethoxy]benzene.

Molecular Properties

Compound Name1-(2,2-dimethylbutoxy)-3-[2-[3-(2,2-dimethylbutoxy)phenoxy]ethoxy]benzene
PubChem CID20738671
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name1-(2,2-dimethylbutoxy)-3-[2-[3-(2,2-dimethylbutoxy)phenoxy]ethoxy]benzene
SMILESCCC(C)(C)COc1cccc(OCCOc2cccc(OCC(C)(C)CC)c2)c1
InChIInChI=1S/C26H38O4/c1-7-25(3,4)19-29-23-13-9-11-21(17-23)27-15-16-28-22-12-10-14-24(18-22)30-20-26(5,6)8-2/h9-14,17-18H,7-8,15-16,19-20H2,1-6H3
InChIKeyXZTWKRUDPWVKOS-UHFFFAOYSA-N
XLogP6.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzene
CID 141365306
N-tert-butyl-3-(3-ethoxyphenoxy)-2,2-dimethylpropan-1-amine
CID 79621302
1,3-bis(3,3-dimethylbutoxy)benzene
CID 69310955
1-tert-butyl-4-[2-(3-ethoxyphenoxy)ethoxy]benzene
CID 177106556
1-[2-(3-ethoxyphenoxy)ethoxy]-2-methylpropan-2-amine
CID 82354145
1,3-bis[2-(2-ethoxyethoxy)ethoxy]benzene
CID 118036057
1-(2,2-dimethylbutoxy)-4-methoxybenzene
CID 70980088
3-[[3-(2-aminoethoxy)phenoxy]methyl]pentan-3-yl hypoiodite
CID 170001651
1,3-dihexadecoxybenzene
CID 12686834
1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene
CID 64995339
1-methoxy-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2263044
3-(3-iodophenoxy)-2,2-dimethylpropan-1-amine
CID 79626894

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutoxy)-3-[2-[3-(2,2-dimethylbutoxy)phenoxy]ethoxy]benzene?
The IUPAC name of 1-(2,2-dimethylbutoxy)-3-[2-[3-(2,2-dimethylbutoxy)phenoxy]ethoxy]benzene (CID 20738671) is 1-(2,2-dimethylbutoxy)-3-[2-[3-(2,2-dimethylbutoxy)phenoxy]ethoxy]benzene.
What is the SMILES notation for 1-(2,2-dimethylbutoxy)-3-[2-[3-(2,2-dimethylbutoxy)phenoxy]ethoxy]benzene?
The canonical SMILES for 1-(2,2-dimethylbutoxy)-3-[2-[3-(2,2-dimethylbutoxy)phenoxy]ethoxy]benzene is CCC(C)(C)COc1cccc(OCCOc2cccc(OCC(C)(C)CC)c2)c1.
What is the InChIKey of 1-(2,2-dimethylbutoxy)-3-[2-[3-(2,2-dimethylbutoxy)phenoxy]ethoxy]benzene?
The InChIKey is XZTWKRUDPWVKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-7-25(3,4)19-29-23-13-9-11-21(17-23)27-15-16-28-22-12-10-14-24(18-22)30-20-26(5,6)8-2/h9-14,17-18H,7-8,15-16,19-20H2,1-6H3.
What are the key properties of 1-(2,2-dimethylbutoxy)-3-[2-[3-(2,2-dimethylbutoxy)phenoxy]ethoxy]benzene?
1-(2,2-dimethylbutoxy)-3-[2-[3-(2,2-dimethylbutoxy)phenoxy]ethoxy]benzene has a molecular weight of 414.59 g/mol, XLogP of 6.77, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbutoxy)-3-[2-[3-(2,2-dimethylbutoxy)phenoxy]ethoxy]benzene is sourced from PubChem (CID 20738671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).