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

C9H14O3 — CID 141184854

IUPAC3-ethoxy-3-methylhex-5-ene-2,4-dione
SMILESC=CC(=O)C(C)(OCC)C(C)=O
InChIInChI=1S/C9H14O3/c1-5-8(11)9(4,7(3)10)12-6-2/h5H,1,6H2,2-4H3
InChIKeyYROLOANOPAYPQB-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.13
Rot. Bonds5

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

3-ethoxy-3-methylhex-5-ene-2,4-dione (PubChem CID 141184854) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-ethoxy-3-methylhex-5-ene-2,4-dione.

Molecular Properties

Compound Name3-ethoxy-3-methylhex-5-ene-2,4-dione
PubChem CID141184854
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-ethoxy-3-methylhex-5-ene-2,4-dione
SMILESC=CC(=O)C(C)(OCC)C(C)=O
InChIInChI=1S/C9H14O3/c1-5-8(11)9(4,7(3)10)12-6-2/h5H,1,6H2,2-4H3
InChIKeyYROLOANOPAYPQB-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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Related Compounds

Ethoxy methylideneacetylacetone
CID 53423746
2-Ethyl-2-methylfuran-3-one
CID 13696248
4-Ethyl-4-(3-methylbutoxy)hex-1-en-3-one
CID 88559794
4-Butoxy-4-methylpent-1-en-3-one
CID 88869728
4-Methyl-4-[3-(2-methyl-3-oxopent-4-en-2-yl)oxypropoxy]pent-1-en-3-one
CID 89076799
4-Ethoxy-4-methylpent-1-en-3-one
CID 116710286
4-(3-Ethoxy-3-methylbutoxy)-4-methylpent-1-en-3-one
CID 117795674
4-(3,3-Dimethylpentoxy)-4-methylpent-1-en-3-one
CID 130254606
4-Methyl-4-(3-methylbutoxy)pent-1-en-3-one
CID 132131303
4-(3-Methoxy-3-methylbutoxy)-4-methylpent-1-en-3-one
CID 134568410
4-(3-Butoxy-3-methylbutoxy)-4-methylpent-1-en-3-one
CID 134568501
4-Methyl-4-(3-methyl-3-propoxybutoxy)pent-1-en-3-one
CID 134593465

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-methylhex-5-ene-2,4-dione?
The IUPAC name of 3-ethoxy-3-methylhex-5-ene-2,4-dione (CID 141184854) is 3-ethoxy-3-methylhex-5-ene-2,4-dione.
What is the SMILES notation for 3-ethoxy-3-methylhex-5-ene-2,4-dione?
The canonical SMILES for 3-ethoxy-3-methylhex-5-ene-2,4-dione is C=CC(=O)C(C)(OCC)C(C)=O.
What is the InChIKey of 3-ethoxy-3-methylhex-5-ene-2,4-dione?
The InChIKey is YROLOANOPAYPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-8(11)9(4,7(3)10)12-6-2/h5H,1,6H2,2-4H3.
What are the key properties of 3-ethoxy-3-methylhex-5-ene-2,4-dione?
3-ethoxy-3-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-3-methylhex-5-ene-2,4-dione is sourced from PubChem (CID 141184854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).