tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate

C27H36O6 — CID 67576485

IUPACtert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate
SMILESCC(C)(C)OC(=O)C=C1CC=C(C(C)(C)C2=CCC(=CC(=O)OC(C)(C)C)CC2=O)C(=O)C1
InChIInChI=1S/C27H36O6/c1-25(2,3)32-23(30)15-17-9-11-19(21(28)13-17)27(7,8)20-12-10-18(14-22(20)29)16-24(31)33-26(4,5)6/h11-12,15-16H,9-10,13-14H2,1-8H3
InChIKeyVYRIZXJRGXOQRK-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate

tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate (PubChem CID 67576485) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate
PubChem CID67576485
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Nametert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate
SMILESCC(C)(C)OC(=O)C=C1CC=C(C(C)(C)C2=CCC(=CC(=O)OC(C)(C)C)CC2=O)C(=O)C1
InChIInChI=1S/C27H36O6/c1-25(2,3)32-23(30)15-17-9-11-19(21(28)13-17)27(7,8)20-12-10-18(14-22(20)29)16-24(31)33-26(4,5)6/h11-12,15-16H,9-10,13-14H2,1-8H3
InChIKeyVYRIZXJRGXOQRK-UHFFFAOYSA-N
XLogP5.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate?
The IUPAC name of tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate (CID 67576485) is tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate is CC(C)(C)OC(=O)C=C1CC=C(C(C)(C)C2=CCC(=CC(=O)OC(C)(C)C)CC2=O)C(=O)C1.
What is the InChIKey of tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate?
The InChIKey is VYRIZXJRGXOQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O6/c1-25(2,3)32-23(30)15-17-9-11-19(21(28)13-17)27(7,8)20-12-10-18(14-22(20)29)16-24(31)33-26(4,5)6/h11-12,15-16H,9-10,13-14H2,1-8H3.
What are the key properties of tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate?
tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate has a molecular weight of 456.58 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-6-oxocyclohexen-1-yl]propan-2-yl]-5-oxocyclohex-3-en-1-ylidene]acetate is sourced from PubChem (CID 67576485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).