methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate

C20H28O5 — CID 5368085

IUPACmethyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1(C)CC(=O)C(C)=C1/C=C/C(C)=C/CCC1(C)OCCO1
InChIInChI=1S/C20H28O5/c1-14(7-6-10-20(4)24-11-12-25-20)8-9-16-15(2)17(21)13-19(16,3)18(22)23-5/h7-9H,6,10-13H2,1-5H3/b9-8+,14-7+
InChIKeyKSVBTQWYGREIOQ-LVUXXWOXSA-N
MW348.44 g/mol
LogP3.50
Rot. Bonds6

About methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate

methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate (PubChem CID 5368085) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate
PubChem CID5368085
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Namemethyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)C1(C)CC(=O)C(C)=C1/C=C/C(C)=C/CCC1(C)OCCO1
InChIInChI=1S/C20H28O5/c1-14(7-6-10-20(4)24-11-12-25-20)8-9-16-15(2)17(21)13-19(16,3)18(22)23-5/h7-9H,6,10-13H2,1-5H3/b9-8+,14-7+
InChIKeyKSVBTQWYGREIOQ-LVUXXWOXSA-N
XLogP3.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate (CID 5368085) is methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate is COC(=O)C1(C)CC(=O)C(C)=C1/C=C/C(C)=C/CCC1(C)OCCO1.
What is the InChIKey of methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate?
The InChIKey is KSVBTQWYGREIOQ-LVUXXWOXSA-N. The full InChI is InChI=1S/C20H28O5/c1-14(7-6-10-20(4)24-11-12-25-20)8-9-16-15(2)17(21)13-19(16,3)18(22)23-5/h7-9H,6,10-13H2,1-5H3/b9-8+,14-7+.
What are the key properties of methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate?
methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-2-[(1E,3E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-1,3-dienyl]-4-oxocyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 5368085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).