7-ethoxyheptane-2,4,5-trione

C9H14O4 — CID 19107179

IUPAC7-ethoxyheptane-2,4,5-trione
SMILESCCOCCC(=O)C(=O)CC(C)=O
InChIInChI=1S/C9H14O4/c1-3-13-5-4-8(11)9(12)6-7(2)10/h3-6H2,1-2H3
InChIKeyIMINVNCOLHLJDB-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.53
Rot. Bonds7

About 7-ethoxyheptane-2,4,5-trione

7-ethoxyheptane-2,4,5-trione (PubChem CID 19107179) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 7-ethoxyheptane-2,4,5-trione.

Molecular Properties

Compound Name7-ethoxyheptane-2,4,5-trione
PubChem CID19107179
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name7-ethoxyheptane-2,4,5-trione
SMILESCCOCCC(=O)C(=O)CC(C)=O
InChIInChI=1S/C9H14O4/c1-3-13-5-4-8(11)9(12)6-7(2)10/h3-6H2,1-2H3
InChIKeyIMINVNCOLHLJDB-UHFFFAOYSA-N
XLogP0.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxyheptane-2,4,5-trione?
The IUPAC name of 7-ethoxyheptane-2,4,5-trione (CID 19107179) is 7-ethoxyheptane-2,4,5-trione.
What is the SMILES notation for 7-ethoxyheptane-2,4,5-trione?
The canonical SMILES for 7-ethoxyheptane-2,4,5-trione is CCOCCC(=O)C(=O)CC(C)=O.
What is the InChIKey of 7-ethoxyheptane-2,4,5-trione?
The InChIKey is IMINVNCOLHLJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-13-5-4-8(11)9(12)6-7(2)10/h3-6H2,1-2H3.
What are the key properties of 7-ethoxyheptane-2,4,5-trione?
7-ethoxyheptane-2,4,5-trione has a molecular weight of 186.21 g/mol, XLogP of 0.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxyheptane-2,4,5-trione is sourced from PubChem (CID 19107179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).