2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-4-methoxycyclohexa-2,5-dien-1-one

C30H46O4 — CID 102114723

IUPAC2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-4-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1(C2(OC)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C30H46O4/c1-25(2,3)19-15-29(33-13,16-20(23(19)31)26(4,5)6)30(34-14)17-21(27(7,8)9)24(32)22(18-30)28(10,11)12/h15-18H,1-14H3
InChIKeyIFPTYKXVSFKYFW-UHFFFAOYSA-N
MW470.69 g/mol
LogP6.81
Rot. Bonds3

About 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-4-methoxycyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-4-methoxycyclohexa-2,5-dien-1-one (PubChem CID 102114723) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-4-methoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-4-methoxycyclohexa-2,5-dien-1-one
PubChem CID102114723
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-4-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1(C2(OC)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C30H46O4/c1-25(2,3)19-15-29(33-13,16-20(23(19)31)26(4,5)6)30(34-14)17-21(27(7,8)9)24(32)22(18-30)28(10,11)12/h15-18H,1-14H3
InChIKeyIFPTYKXVSFKYFW-UHFFFAOYSA-N
XLogP6.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-4-methoxycyclohexa-2,5-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-4-methoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-4-methoxycyclohexa-2,5-dien-1-one (CID 102114723) is 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-4-methoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-4-methoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-4-methoxycyclohexa-2,5-dien-1-one is COC1(C2(OC)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-4-methoxycyclohexa-2,5-dien-1-one?
The InChIKey is IFPTYKXVSFKYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4/c1-25(2,3)19-15-29(33-13,16-20(23(19)31)26(4,5)6)30(34-14)17-21(27(7,8)9)24(32)22(18-30)28(10,11)12/h15-18H,1-14H3.
What are the key properties of 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-4-methoxycyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-4-methoxycyclohexa-2,5-dien-1-one has a molecular weight of 470.69 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methoxy-4-oxocyclohexa-2,5-dien-1-yl)-4-methoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 102114723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).