2-ethoxy-2,6,6-trimethylheptane-3,5-dione

C12H22O3 — CID 139890922

IUPAC2-ethoxy-2,6,6-trimethylheptane-3,5-dione
SMILESCCOC(C)(C)C(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-7-15-12(5,6)10(14)8-9(13)11(2,3)4/h7-8H2,1-6H3
InChIKeyYORDSKSUXKVUIJ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.38
Rot. Bonds5

About 2-ethoxy-2,6,6-trimethylheptane-3,5-dione

2-ethoxy-2,6,6-trimethylheptane-3,5-dione (PubChem CID 139890922) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-ethoxy-2,6,6-trimethylheptane-3,5-dione.

Molecular Properties

Compound Name2-ethoxy-2,6,6-trimethylheptane-3,5-dione
PubChem CID139890922
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-ethoxy-2,6,6-trimethylheptane-3,5-dione
SMILESCCOC(C)(C)C(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-7-15-12(5,6)10(14)8-9(13)11(2,3)4/h7-8H2,1-6H3
InChIKeyYORDSKSUXKVUIJ-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.38
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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Related Compounds

2,2,6,6-Tetramethyloxane-3,5-dione
CID 19909275
2-Methoxy-2,6,6-trimethylheptane-3,5-dione
CID 2833919
2-Methoxy-2,6-dimethylheptane-3,5-dione
CID 13719532
2,6,6-Trimethyloxan-3-one
CID 11400835
5-Ethoxy-5-methylhexane-2,4-dione
CID 12416287
5-Butoxy-5-methylhexane-2,4-dione
CID 12416288
2,2,6,6-Tetramethyloxan-3-one
CID 14929329
2-Methoxy-6,6-dimethyl-3,5-heptanedione
CID 24987127
2-Methoxy-6-methylheptane-3,5-dione
CID 24987130
1-(2-Methoxyethoxy)-5,5-dimethylhexan-2-one
CID 58408834
1-Ethoxy-5,5-dimethylhexan-2-one
CID 58459550
6,6-Dimethyl-1-[(2-methylpropan-2-yl)oxy]heptane-2,4-dione
CID 58836489

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2,6,6-trimethylheptane-3,5-dione?
The IUPAC name of 2-ethoxy-2,6,6-trimethylheptane-3,5-dione (CID 139890922) is 2-ethoxy-2,6,6-trimethylheptane-3,5-dione.
What is the SMILES notation for 2-ethoxy-2,6,6-trimethylheptane-3,5-dione?
The canonical SMILES for 2-ethoxy-2,6,6-trimethylheptane-3,5-dione is CCOC(C)(C)C(=O)CC(=O)C(C)(C)C.
What is the InChIKey of 2-ethoxy-2,6,6-trimethylheptane-3,5-dione?
The InChIKey is YORDSKSUXKVUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-7-15-12(5,6)10(14)8-9(13)11(2,3)4/h7-8H2,1-6H3.
What are the key properties of 2-ethoxy-2,6,6-trimethylheptane-3,5-dione?
2-ethoxy-2,6,6-trimethylheptane-3,5-dione has a molecular weight of 214.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2,6,6-trimethylheptane-3,5-dione is sourced from PubChem (CID 139890922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).