2-(2-oxohexan-3-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione

C17H26O5 — CID 10267398

IUPAC2-(2-oxohexan-3-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
SMILESCCCC(C(C)=O)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O
InChIInChI=1S/C17H26O5/c1-7-8-12(11(6)18)13-14(19)16(21-9(2)3)17(15(13)20)22-10(4)5/h9-10,12-13H,7-8H2,1-6H3
InChIKeyRNBQZTZQEVOSJY-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.82
Rot. Bonds8

About 2-(2-oxohexan-3-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione

2-(2-oxohexan-3-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione (PubChem CID 10267398) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-(2-oxohexan-3-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-(2-oxohexan-3-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
PubChem CID10267398
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name2-(2-oxohexan-3-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
SMILESCCCC(C(C)=O)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O
InChIInChI=1S/C17H26O5/c1-7-8-12(11(6)18)13-14(19)16(21-9(2)3)17(15(13)20)22-10(4)5/h9-10,12-13H,7-8H2,1-6H3
InChIKeyRNBQZTZQEVOSJY-UHFFFAOYSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxohexan-3-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-(2-oxohexan-3-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione (CID 10267398) is 2-(2-oxohexan-3-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-(2-oxohexan-3-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-(2-oxohexan-3-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione is CCCC(C(C)=O)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O.
What is the InChIKey of 2-(2-oxohexan-3-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The InChIKey is RNBQZTZQEVOSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-7-8-12(11(6)18)13-14(19)16(21-9(2)3)17(15(13)20)22-10(4)5/h9-10,12-13H,7-8H2,1-6H3.
What are the key properties of 2-(2-oxohexan-3-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
2-(2-oxohexan-3-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione has a molecular weight of 310.39 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxohexan-3-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 10267398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).