(E)-9-propan-2-yloxynon-7-ene-3,6-dione

C12H20O3 — CID 88902517

IUPAC(E)-9-propan-2-yloxynon-7-ene-3,6-dione
SMILESCCC(=O)CCC(=O)/C=C/COC(C)C
InChIInChI=1S/C12H20O3/c1-4-11(13)7-8-12(14)6-5-9-15-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5+
InChIKeyPYLBUWIZLOPYQX-AATRIKPKSA-N
MW212.29 g/mol
LogP2.30
Rot. Bonds8

About (E)-9-propan-2-yloxynon-7-ene-3,6-dione

(E)-9-propan-2-yloxynon-7-ene-3,6-dione (PubChem CID 88902517) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E)-9-propan-2-yloxynon-7-ene-3,6-dione.

Molecular Properties

Compound Name(E)-9-propan-2-yloxynon-7-ene-3,6-dione
PubChem CID88902517
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(E)-9-propan-2-yloxynon-7-ene-3,6-dione
SMILESCCC(=O)CCC(=O)/C=C/COC(C)C
InChIInChI=1S/C12H20O3/c1-4-11(13)7-8-12(14)6-5-9-15-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5+
InChIKeyPYLBUWIZLOPYQX-AATRIKPKSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.30
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)-9-propan-2-yloxynon-7-ene-3,6-dione?
The IUPAC name of (E)-9-propan-2-yloxynon-7-ene-3,6-dione (CID 88902517) is (E)-9-propan-2-yloxynon-7-ene-3,6-dione.
What is the SMILES notation for (E)-9-propan-2-yloxynon-7-ene-3,6-dione?
The canonical SMILES for (E)-9-propan-2-yloxynon-7-ene-3,6-dione is CCC(=O)CCC(=O)/C=C/COC(C)C.
What is the InChIKey of (E)-9-propan-2-yloxynon-7-ene-3,6-dione?
The InChIKey is PYLBUWIZLOPYQX-AATRIKPKSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-11(13)7-8-12(14)6-5-9-15-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5+.
What are the key properties of (E)-9-propan-2-yloxynon-7-ene-3,6-dione?
(E)-9-propan-2-yloxynon-7-ene-3,6-dione has a molecular weight of 212.29 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-propan-2-yloxynon-7-ene-3,6-dione is sourced from PubChem (CID 88902517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).