methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate

C24H32O6 — CID 134146462

IUPACmethyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CC(C/C=C/CC2CC(C)(C)C=C(C(=O)OC)C2=O)C1=O
InChIInChI=1S/C24H32O6/c1-23(2)11-15(19(25)17(13-23)21(27)29-5)9-7-8-10-16-12-24(3,4)14-18(20(16)26)22(28)30-6/h7-8,13-16H,9-12H2,1-6H3/b8-7+
InChIKeyUXVIITRHZWCILK-BQYQJAHWSA-N
MW416.51 g/mol
LogP3.75
Rot. Bonds6

About methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate

methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate (PubChem CID 134146462) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
PubChem CID134146462
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Namemethyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CC(C/C=C/CC2CC(C)(C)C=C(C(=O)OC)C2=O)C1=O
InChIInChI=1S/C24H32O6/c1-23(2)11-15(19(25)17(13-23)21(27)29-5)9-7-8-10-16-12-24(3,4)14-18(20(16)26)22(28)30-6/h7-8,13-16H,9-12H2,1-6H3/b8-7+
InChIKeyUXVIITRHZWCILK-BQYQJAHWSA-N
XLogP3.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate (CID 134146462) is methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate is COC(=O)C1=CC(C)(C)CC(C/C=C/CC2CC(C)(C)C=C(C(=O)OC)C2=O)C1=O.
What is the InChIKey of methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The InChIKey is UXVIITRHZWCILK-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H32O6/c1-23(2)11-15(19(25)17(13-23)21(27)29-5)9-7-8-10-16-12-24(3,4)14-18(20(16)26)22(28)30-6/h7-8,13-16H,9-12H2,1-6H3/b8-7+.
What are the key properties of methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate has a molecular weight of 416.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-enyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 134146462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).