3-(2-methoxyethyl)pentane-2,4-dione

C8H14O3 — CID 11171125

IUPAC3-(2-methoxyethyl)pentane-2,4-dione
SMILESCOCCC(C(C)=O)C(C)=O
InChIInChI=1S/C8H14O3/c1-6(9)8(7(2)10)4-5-11-3/h8H,4-5H2,1-3H3
InChIKeyPIMXJNAACLBNJM-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.82
Rot. Bonds5

About 3-(2-methoxyethyl)pentane-2,4-dione

3-(2-methoxyethyl)pentane-2,4-dione (PubChem CID 11171125) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-(2-methoxyethyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(2-methoxyethyl)pentane-2,4-dione
PubChem CID11171125
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-(2-methoxyethyl)pentane-2,4-dione
SMILESCOCCC(C(C)=O)C(C)=O
InChIInChI=1S/C8H14O3/c1-6(9)8(7(2)10)4-5-11-3/h8H,4-5H2,1-3H3
InChIKeyPIMXJNAACLBNJM-UHFFFAOYSA-N
XLogP0.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)pentane-2,4-dione?
The IUPAC name of 3-(2-methoxyethyl)pentane-2,4-dione (CID 11171125) is 3-(2-methoxyethyl)pentane-2,4-dione.
What is the SMILES notation for 3-(2-methoxyethyl)pentane-2,4-dione?
The canonical SMILES for 3-(2-methoxyethyl)pentane-2,4-dione is COCCC(C(C)=O)C(C)=O.
What is the InChIKey of 3-(2-methoxyethyl)pentane-2,4-dione?
The InChIKey is PIMXJNAACLBNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(9)8(7(2)10)4-5-11-3/h8H,4-5H2,1-3H3.
What are the key properties of 3-(2-methoxyethyl)pentane-2,4-dione?
3-(2-methoxyethyl)pentane-2,4-dione has a molecular weight of 158.20 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)pentane-2,4-dione is sourced from PubChem (CID 11171125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).