2,3,4,5,6-pentatert-butyl-1-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene

C31H58O — CID 175370406

IUPAC2,3,4,5,6-pentatert-butyl-1-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene
SMILESCC1=C(C(C)(C)C)C(C(C)(C)C)=C(C(C)(C)C)C(OC(C)(C)C)(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C31H58O/c1-20-21(25(2,3)4)22(26(5,6)7)24(28(11,12)13)31(29(14,15)16,32-30(17,18)19)23(20)27(8,9)10/h23H,1-19H3
InChIKeyPUGRKMJIQNOOHR-UHFFFAOYSA-N
MW446.80 g/mol
LogP10.01
Rot. Bonds1

About 2,3,4,5,6-pentatert-butyl-1-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene

2,3,4,5,6-pentatert-butyl-1-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene (PubChem CID 175370406) has the molecular formula C31H58O and a molecular weight of 446.80 g/mol. Its IUPAC name is 2,3,4,5,6-pentatert-butyl-1-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2,3,4,5,6-pentatert-butyl-1-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene
PubChem CID175370406
Molecular FormulaC31H58O
Molecular Weight446.80 g/mol
Exact Mass446.45
IUPAC Name2,3,4,5,6-pentatert-butyl-1-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene
SMILESCC1=C(C(C)(C)C)C(C(C)(C)C)=C(C(C)(C)C)C(OC(C)(C)C)(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C31H58O/c1-20-21(25(2,3)4)22(26(5,6)7)24(28(11,12)13)31(29(14,15)16,32-30(17,18)19)23(20)27(8,9)10/h23H,1-19H3
InChIKeyPUGRKMJIQNOOHR-UHFFFAOYSA-N
XLogP10.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.80
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentatert-butyl-1-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene?
The IUPAC name of 2,3,4,5,6-pentatert-butyl-1-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene (CID 175370406) is 2,3,4,5,6-pentatert-butyl-1-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene.
What is the SMILES notation for 2,3,4,5,6-pentatert-butyl-1-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene?
The canonical SMILES for 2,3,4,5,6-pentatert-butyl-1-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene is CC1=C(C(C)(C)C)C(C(C)(C)C)=C(C(C)(C)C)C(OC(C)(C)C)(C(C)(C)C)C1C(C)(C)C.
What is the InChIKey of 2,3,4,5,6-pentatert-butyl-1-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene?
The InChIKey is PUGRKMJIQNOOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O/c1-20-21(25(2,3)4)22(26(5,6)7)24(28(11,12)13)31(29(14,15)16,32-30(17,18)19)23(20)27(8,9)10/h23H,1-19H3.
What are the key properties of 2,3,4,5,6-pentatert-butyl-1-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene?
2,3,4,5,6-pentatert-butyl-1-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene has a molecular weight of 446.80 g/mol, XLogP of 10.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentatert-butyl-1-methyl-5-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene is sourced from PubChem (CID 175370406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).