4-ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione

C14H26O4 — CID 151510139

IUPAC4-ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione
SMILESCCOC(OC)(C(=O)C(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C14H26O4/c1-9-18-14(17-8,10(15)12(2,3)4)11(16)13(5,6)7/h9H2,1-8H3
InChIKeyPSGXLVFDRABBNK-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.60
Rot. Bonds5

About 4-ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione

4-ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione (PubChem CID 151510139) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione.

Molecular Properties

Compound Name4-ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione
PubChem CID151510139
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name4-ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione
SMILESCCOC(OC)(C(=O)C(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C14H26O4/c1-9-18-14(17-8,10(15)12(2,3)4)11(16)13(5,6)7/h9H2,1-8H3
InChIKeyPSGXLVFDRABBNK-UHFFFAOYSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione?
The IUPAC name of 4-ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione (CID 151510139) is 4-ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione.
What is the SMILES notation for 4-ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione?
The canonical SMILES for 4-ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione is CCOC(OC)(C(=O)C(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 4-ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione?
The InChIKey is PSGXLVFDRABBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-9-18-14(17-8,10(15)12(2,3)4)11(16)13(5,6)7/h9H2,1-8H3.
What are the key properties of 4-ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione?
4-ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione has a molecular weight of 258.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-methoxy-2,2,6,6-tetramethylheptane-3,5-dione is sourced from PubChem (CID 151510139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).