dimethyl 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2-oxocyclohex-3-ene-1,3-dicarboxylate

C21H30O5 — CID 53364442

IUPACdimethyl 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2-oxocyclohex-3-ene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(C)C(C/C=C(\C)CCC=C(C)C)CC(C(=O)OC)C1=O
InChIInChI=1S/C21H30O5/c1-13(2)8-7-9-14(3)10-11-16-12-17(20(23)25-5)19(22)18(15(16)4)21(24)26-6/h8,10,16-17H,7,9,11-12H2,1-6H3/b14-10+
InChIKeyFPLYDRNFRAZEOA-GXDHUFHOSA-N
MW362.47 g/mol
LogP3.94
Rot. Bonds7

About dimethyl 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2-oxocyclohex-3-ene-1,3-dicarboxylate

dimethyl 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2-oxocyclohex-3-ene-1,3-dicarboxylate (PubChem CID 53364442) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is dimethyl 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2-oxocyclohex-3-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2-oxocyclohex-3-ene-1,3-dicarboxylate
PubChem CID53364442
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Namedimethyl 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2-oxocyclohex-3-ene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(C)C(C/C=C(\C)CCC=C(C)C)CC(C(=O)OC)C1=O
InChIInChI=1S/C21H30O5/c1-13(2)8-7-9-14(3)10-11-16-12-17(20(23)25-5)19(22)18(15(16)4)21(24)26-6/h8,10,16-17H,7,9,11-12H2,1-6H3/b14-10+
InChIKeyFPLYDRNFRAZEOA-GXDHUFHOSA-N
XLogP3.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.94
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 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2-oxocyclohex-3-ene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2-oxocyclohex-3-ene-1,3-dicarboxylate (CID 53364442) is dimethyl 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2-oxocyclohex-3-ene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2-oxocyclohex-3-ene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2-oxocyclohex-3-ene-1,3-dicarboxylate is COC(=O)C1=C(C)C(C/C=C(\C)CCC=C(C)C)CC(C(=O)OC)C1=O.
What is the InChIKey of dimethyl 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2-oxocyclohex-3-ene-1,3-dicarboxylate?
The InChIKey is FPLYDRNFRAZEOA-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H30O5/c1-13(2)8-7-9-14(3)10-11-16-12-17(20(23)25-5)19(22)18(15(16)4)21(24)26-6/h8,10,16-17H,7,9,11-12H2,1-6H3/b14-10+.
What are the key properties of dimethyl 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2-oxocyclohex-3-ene-1,3-dicarboxylate?
dimethyl 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2-oxocyclohex-3-ene-1,3-dicarboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2-oxocyclohex-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 53364442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).