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

C24H30O6 — CID 134132748

IUPACmethyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CC(CC#CCC2CC(C)(C)C=C(C(=O)OC)C2=O)C1=O
InChIInChI=1S/C24H30O6/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/h13-16H,9-12H2,1-6H3
InChIKeyIRGOZBVSDYQZLY-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.20
Rot. Bonds4

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

methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate (PubChem CID 134132748) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
PubChem CID134132748
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Namemethyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CC(CC#CCC2CC(C)(C)C=C(C(=O)OC)C2=O)C1=O
InChIInChI=1S/C24H30O6/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/h13-16H,9-12H2,1-6H3
InChIKeyIRGOZBVSDYQZLY-UHFFFAOYSA-N
XLogP3.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate (CID 134132748) is methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate is COC(=O)C1=CC(C)(C)CC(CC#CCC2CC(C)(C)C=C(C(=O)OC)C2=O)C1=O.
What is the InChIKey of methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
The InChIKey is IRGOZBVSDYQZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6/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/h13-16H,9-12H2,1-6H3.
What are the key properties of methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate?
methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)but-2-ynyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 134132748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).