(E)-8-propan-2-yloxyoct-6-ene-2,5-dione

C11H18O3 — CID 90339097

IUPAC(E)-8-propan-2-yloxyoct-6-ene-2,5-dione
SMILESCC(=O)CCC(=O)/C=C/COC(C)C
InChIInChI=1S/C11H18O3/c1-9(2)14-8-4-5-11(13)7-6-10(3)12/h4-5,9H,6-8H2,1-3H3/b5-4+
InChIKeySCVQBIBVRDZUQB-SNAWJCMRSA-N
MW198.26 g/mol
LogP1.91
Rot. Bonds7

About (E)-8-propan-2-yloxyoct-6-ene-2,5-dione

(E)-8-propan-2-yloxyoct-6-ene-2,5-dione (PubChem CID 90339097) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (E)-8-propan-2-yloxyoct-6-ene-2,5-dione.

Molecular Properties

Compound Name(E)-8-propan-2-yloxyoct-6-ene-2,5-dione
PubChem CID90339097
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(E)-8-propan-2-yloxyoct-6-ene-2,5-dione
SMILESCC(=O)CCC(=O)/C=C/COC(C)C
InChIInChI=1S/C11H18O3/c1-9(2)14-8-4-5-11(13)7-6-10(3)12/h4-5,9H,6-8H2,1-3H3/b5-4+
InChIKeySCVQBIBVRDZUQB-SNAWJCMRSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-8-propan-2-yloxyoct-6-ene-2,5-dione?
The IUPAC name of (E)-8-propan-2-yloxyoct-6-ene-2,5-dione (CID 90339097) is (E)-8-propan-2-yloxyoct-6-ene-2,5-dione.
What is the SMILES notation for (E)-8-propan-2-yloxyoct-6-ene-2,5-dione?
The canonical SMILES for (E)-8-propan-2-yloxyoct-6-ene-2,5-dione is CC(=O)CCC(=O)/C=C/COC(C)C.
What is the InChIKey of (E)-8-propan-2-yloxyoct-6-ene-2,5-dione?
The InChIKey is SCVQBIBVRDZUQB-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(2)14-8-4-5-11(13)7-6-10(3)12/h4-5,9H,6-8H2,1-3H3/b5-4+.
What are the key properties of (E)-8-propan-2-yloxyoct-6-ene-2,5-dione?
(E)-8-propan-2-yloxyoct-6-ene-2,5-dione has a molecular weight of 198.26 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-propan-2-yloxyoct-6-ene-2,5-dione is sourced from PubChem (CID 90339097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).