1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene

C36H60O4 — CID 141239687

IUPAC1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene
SMILESCOC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)OC)c1.COC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)OC)c1
InChIInChI=1S/2C18H30O2/c2*1-16(2,3)13-10-14(17(4,5)19-8)12-15(11-13)18(6,7)20-9/h2*10-12H,1-9H3
InChIKeyNGXJZLPJKNLSDH-UHFFFAOYSA-N
MW556.87 g/mol
LogP9.49
Rot. Bonds8

About 1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene

1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene (PubChem CID 141239687) has the molecular formula C36H60O4 and a molecular weight of 556.87 g/mol. Its IUPAC name is 1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene.

Molecular Properties

Compound Name1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene
PubChem CID141239687
Molecular FormulaC36H60O4
Molecular Weight556.87 g/mol
Exact Mass556.45
IUPAC Name1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene
SMILESCOC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)OC)c1.COC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)OC)c1
InChIInChI=1S/2C18H30O2/c2*1-16(2,3)13-10-14(17(4,5)19-8)12-15(11-13)18(6,7)20-9/h2*10-12H,1-9H3
InChIKeyNGXJZLPJKNLSDH-UHFFFAOYSA-N
XLogP9.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.87
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
ethane;methane;1,3,5-tritert-butylbenzene
CID 144683024
CID 140788625
CID 140788625
2-[4-(2-methoxypropan-2-yl)phenyl]propan-2-ol
CID 117297913
1-methoxy-4-(2-methoxypropan-2-yl)-2-methylbenzene
CID 20723728
1,2,3,4,5,6-hexakis[2-[4-(2-methoxypropan-2-yl)phenyl]ethyl]benzene
CID 10920282
5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxy-2,8,14,20,26,32,38,44-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene
CID 102147081
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
(3,5-ditert-butylphenoxy)phosphane
CID 59664555
1-bromo-3-tert-butyl-5-methylbenzene;methoxymethane
CID 174322408
1-[3-(2-methoxypropan-2-yl)phenyl]cyclopropan-1-amine
CID 117112366
5-tert-butyl-1,3-dimethoxy-2-methylbenzene
CID 59572485

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene?
The IUPAC name of 1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene (CID 141239687) is 1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene.
What is the SMILES notation for 1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene?
The canonical SMILES for 1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene is COC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)OC)c1.COC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)OC)c1.
What is the InChIKey of 1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene?
The InChIKey is NGXJZLPJKNLSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H30O2/c2*1-16(2,3)13-10-14(17(4,5)19-8)12-15(11-13)18(6,7)20-9/h2*10-12H,1-9H3.
What are the key properties of 1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene?
1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene has a molecular weight of 556.87 g/mol, XLogP of 9.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-bis(2-methoxypropan-2-yl)benzene is sourced from PubChem (CID 141239687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).