ditert-butyl 1-cycloocta-3,5-dien-1-yl-6,7-dioxocyclooctane-1,2-dicarboxylate

C26H38O6 — CID 54539387

IUPACditert-butyl 1-cycloocta-3,5-dien-1-yl-6,7-dioxocyclooctane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCCC(=O)C(=O)CC1(C(=O)OC(C)(C)C)C1CC=CC=CCC1
InChIInChI=1S/C26H38O6/c1-24(2,3)31-22(29)19-15-12-16-20(27)21(28)17-26(19,23(30)32-25(4,5)6)18-13-10-8-7-9-11-14-18/h7-10,18-19H,11-17H2,1-6H3
InChIKeyZCAZCVKGYMPMGB-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.90
Rot. Bonds3

About ditert-butyl 1-cycloocta-3,5-dien-1-yl-6,7-dioxocyclooctane-1,2-dicarboxylate

ditert-butyl 1-cycloocta-3,5-dien-1-yl-6,7-dioxocyclooctane-1,2-dicarboxylate (PubChem CID 54539387) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is ditert-butyl 1-cycloocta-3,5-dien-1-yl-6,7-dioxocyclooctane-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1-cycloocta-3,5-dien-1-yl-6,7-dioxocyclooctane-1,2-dicarboxylate
PubChem CID54539387
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Nameditert-butyl 1-cycloocta-3,5-dien-1-yl-6,7-dioxocyclooctane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCCC(=O)C(=O)CC1(C(=O)OC(C)(C)C)C1CC=CC=CCC1
InChIInChI=1S/C26H38O6/c1-24(2,3)31-22(29)19-15-12-16-20(27)21(28)17-26(19,23(30)32-25(4,5)6)18-13-10-8-7-9-11-14-18/h7-10,18-19H,11-17H2,1-6H3
InChIKeyZCAZCVKGYMPMGB-UHFFFAOYSA-N
XLogP4.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1-cycloocta-3,5-dien-1-yl-6,7-dioxocyclooctane-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 1-cycloocta-3,5-dien-1-yl-6,7-dioxocyclooctane-1,2-dicarboxylate (CID 54539387) is ditert-butyl 1-cycloocta-3,5-dien-1-yl-6,7-dioxocyclooctane-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 1-cycloocta-3,5-dien-1-yl-6,7-dioxocyclooctane-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 1-cycloocta-3,5-dien-1-yl-6,7-dioxocyclooctane-1,2-dicarboxylate is CC(C)(C)OC(=O)C1CCCC(=O)C(=O)CC1(C(=O)OC(C)(C)C)C1CC=CC=CCC1.
What is the InChIKey of ditert-butyl 1-cycloocta-3,5-dien-1-yl-6,7-dioxocyclooctane-1,2-dicarboxylate?
The InChIKey is ZCAZCVKGYMPMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-24(2,3)31-22(29)19-15-12-16-20(27)21(28)17-26(19,23(30)32-25(4,5)6)18-13-10-8-7-9-11-14-18/h7-10,18-19H,11-17H2,1-6H3.
What are the key properties of ditert-butyl 1-cycloocta-3,5-dien-1-yl-6,7-dioxocyclooctane-1,2-dicarboxylate?
ditert-butyl 1-cycloocta-3,5-dien-1-yl-6,7-dioxocyclooctane-1,2-dicarboxylate has a molecular weight of 446.58 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1-cycloocta-3,5-dien-1-yl-6,7-dioxocyclooctane-1,2-dicarboxylate is sourced from PubChem (CID 54539387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).