dimethyl 4-methyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1,3-dicarboxylate

C16H22O5 — CID 53364457

IUPACdimethyl 4-methyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(C)C(CC=C(C)C)CC(C(=O)OC)C1=O
InChIInChI=1S/C16H22O5/c1-9(2)6-7-11-8-12(15(18)20-4)14(17)13(10(11)3)16(19)21-5/h6,11-12H,7-8H2,1-5H3
InChIKeyOXPYPGSQFNCJGT-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.21
Rot. Bonds4

About dimethyl 4-methyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1,3-dicarboxylate

dimethyl 4-methyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1,3-dicarboxylate (PubChem CID 53364457) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is dimethyl 4-methyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-methyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1,3-dicarboxylate
PubChem CID53364457
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namedimethyl 4-methyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(C)C(CC=C(C)C)CC(C(=O)OC)C1=O
InChIInChI=1S/C16H22O5/c1-9(2)6-7-11-8-12(15(18)20-4)14(17)13(10(11)3)16(19)21-5/h6,11-12H,7-8H2,1-5H3
InChIKeyOXPYPGSQFNCJGT-UHFFFAOYSA-N
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-methyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-methyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1,3-dicarboxylate (CID 53364457) is dimethyl 4-methyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-methyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-methyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1,3-dicarboxylate is COC(=O)C1=C(C)C(CC=C(C)C)CC(C(=O)OC)C1=O.
What is the InChIKey of dimethyl 4-methyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1,3-dicarboxylate?
The InChIKey is OXPYPGSQFNCJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-9(2)6-7-11-8-12(15(18)20-4)14(17)13(10(11)3)16(19)21-5/h6,11-12H,7-8H2,1-5H3.
What are the key properties of dimethyl 4-methyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1,3-dicarboxylate?
dimethyl 4-methyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1,3-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-methyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 53364457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).