3-ethoxy-5-methylhex-5-ene-2,4-dione

C9H14O3 — CID 150654109

IUPAC3-ethoxy-5-methylhex-5-ene-2,4-dione
SMILESC=C(C)C(=O)C(OCC)C(C)=O
InChIInChI=1S/C9H14O3/c1-5-12-9(7(4)10)8(11)6(2)3/h9H,2,5H2,1,3-4H3
InChIKeyJCMODXUMAJXXCF-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.13
Rot. Bonds5

About 3-ethoxy-5-methylhex-5-ene-2,4-dione

3-ethoxy-5-methylhex-5-ene-2,4-dione (PubChem CID 150654109) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-ethoxy-5-methylhex-5-ene-2,4-dione.

Molecular Properties

Compound Name3-ethoxy-5-methylhex-5-ene-2,4-dione
PubChem CID150654109
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-ethoxy-5-methylhex-5-ene-2,4-dione
SMILESC=C(C)C(=O)C(OCC)C(C)=O
InChIInChI=1S/C9H14O3/c1-5-12-9(7(4)10)8(11)6(2)3/h9H,2,5H2,1,3-4H3
InChIKeyJCMODXUMAJXXCF-UHFFFAOYSA-N
XLogP1.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-methylhex-5-ene-2,4-dione?
The IUPAC name of 3-ethoxy-5-methylhex-5-ene-2,4-dione (CID 150654109) is 3-ethoxy-5-methylhex-5-ene-2,4-dione.
What is the SMILES notation for 3-ethoxy-5-methylhex-5-ene-2,4-dione?
The canonical SMILES for 3-ethoxy-5-methylhex-5-ene-2,4-dione is C=C(C)C(=O)C(OCC)C(C)=O.
What is the InChIKey of 3-ethoxy-5-methylhex-5-ene-2,4-dione?
The InChIKey is JCMODXUMAJXXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-12-9(7(4)10)8(11)6(2)3/h9H,2,5H2,1,3-4H3.
What are the key properties of 3-ethoxy-5-methylhex-5-ene-2,4-dione?
3-ethoxy-5-methylhex-5-ene-2,4-dione has a molecular weight of 170.21 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-methylhex-5-ene-2,4-dione is sourced from PubChem (CID 150654109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).