2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione

C18H28O5 — CID 10471502

IUPAC2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
SMILESCCC/C(=C(/C)OC)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O
InChIInChI=1S/C18H28O5/c1-8-9-13(12(6)21-7)14-15(19)17(22-10(2)3)18(16(14)20)23-11(4)5/h10-11,14H,8-9H2,1-7H3/b13-12+
InChIKeyDMXXATXYOABYDN-OUKQBFOZSA-N
MW324.42 g/mol
LogP3.54
Rot. Bonds8

About 2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione

2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione (PubChem CID 10471502) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
PubChem CID10471502
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
SMILESCCC/C(=C(/C)OC)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O
InChIInChI=1S/C18H28O5/c1-8-9-13(12(6)21-7)14-15(19)17(22-10(2)3)18(16(14)20)23-11(4)5/h10-11,14H,8-9H2,1-7H3/b13-12+
InChIKeyDMXXATXYOABYDN-OUKQBFOZSA-N
XLogP3.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione (CID 10471502) is 2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione is CCC/C(=C(/C)OC)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O.
What is the InChIKey of 2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The InChIKey is DMXXATXYOABYDN-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H28O5/c1-8-9-13(12(6)21-7)14-15(19)17(22-10(2)3)18(16(14)20)23-11(4)5/h10-11,14H,8-9H2,1-7H3/b13-12+.
What are the key properties of 2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione has a molecular weight of 324.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 10471502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).