tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxocyclohexa-2,4-dien-1-yl]propan-2-yl]-3-oxocyclohexa-1,5-diene-1-carboxylate

C25H32O6 — CID 141094072

IUPACtert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxocyclohexa-2,4-dien-1-yl]propan-2-yl]-3-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC(=O)C(C(C)(C)C2C=CC(C(=O)OC(C)(C)C)=CC2=O)C=C1
InChIInChI=1S/C25H32O6/c1-23(2,3)30-21(28)15-9-11-17(19(26)13-15)25(7,8)18-12-10-16(14-20(18)27)22(29)31-24(4,5)6/h9-14,17-18H,1-8H3
InChIKeyOGWDCWFDOHKHHP-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.06
Rot. Bonds4

About tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxocyclohexa-2,4-dien-1-yl]propan-2-yl]-3-oxocyclohexa-1,5-diene-1-carboxylate

tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxocyclohexa-2,4-dien-1-yl]propan-2-yl]-3-oxocyclohexa-1,5-diene-1-carboxylate (PubChem CID 141094072) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxocyclohexa-2,4-dien-1-yl]propan-2-yl]-3-oxocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxocyclohexa-2,4-dien-1-yl]propan-2-yl]-3-oxocyclohexa-1,5-diene-1-carboxylate
PubChem CID141094072
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Nametert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxocyclohexa-2,4-dien-1-yl]propan-2-yl]-3-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC(=O)C(C(C)(C)C2C=CC(C(=O)OC(C)(C)C)=CC2=O)C=C1
InChIInChI=1S/C25H32O6/c1-23(2,3)30-21(28)15-9-11-17(19(26)13-15)25(7,8)18-12-10-16(14-20(18)27)22(29)31-24(4,5)6/h9-14,17-18H,1-8H3
InChIKeyOGWDCWFDOHKHHP-UHFFFAOYSA-N
XLogP4.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxocyclohexa-2,4-dien-1-yl]propan-2-yl]-3-oxocyclohexa-1,5-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxocyclohexa-2,4-dien-1-yl]propan-2-yl]-3-oxocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxocyclohexa-2,4-dien-1-yl]propan-2-yl]-3-oxocyclohexa-1,5-diene-1-carboxylate (CID 141094072) is tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxocyclohexa-2,4-dien-1-yl]propan-2-yl]-3-oxocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxocyclohexa-2,4-dien-1-yl]propan-2-yl]-3-oxocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxocyclohexa-2,4-dien-1-yl]propan-2-yl]-3-oxocyclohexa-1,5-diene-1-carboxylate is CC(C)(C)OC(=O)C1=CC(=O)C(C(C)(C)C2C=CC(C(=O)OC(C)(C)C)=CC2=O)C=C1.
What is the InChIKey of tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxocyclohexa-2,4-dien-1-yl]propan-2-yl]-3-oxocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is OGWDCWFDOHKHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6/c1-23(2,3)30-21(28)15-9-11-17(19(26)13-15)25(7,8)18-12-10-16(14-20(18)27)22(29)31-24(4,5)6/h9-14,17-18H,1-8H3.
What are the key properties of tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxocyclohexa-2,4-dien-1-yl]propan-2-yl]-3-oxocyclohexa-1,5-diene-1-carboxylate?
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxocyclohexa-2,4-dien-1-yl]propan-2-yl]-3-oxocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxocyclohexa-2,4-dien-1-yl]propan-2-yl]-3-oxocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 141094072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).