1-methoxy-2,2,6-trimethylheptane-3,5-dione

C11H20O3 — CID 88959236

IUPAC1-methoxy-2,2,6-trimethylheptane-3,5-dione
SMILESCOCC(C)(C)C(=O)CC(=O)C(C)C
InChIInChI=1S/C11H20O3/c1-8(2)9(12)6-10(13)11(3,4)7-14-5/h8H,6-7H2,1-5H3
InChIKeyKZZSNFBZXMPXBF-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.84
Rot. Bonds6

About 1-methoxy-2,2,6-trimethylheptane-3,5-dione

1-methoxy-2,2,6-trimethylheptane-3,5-dione (PubChem CID 88959236) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-methoxy-2,2,6-trimethylheptane-3,5-dione.

Molecular Properties

Compound Name1-methoxy-2,2,6-trimethylheptane-3,5-dione
PubChem CID88959236
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1-methoxy-2,2,6-trimethylheptane-3,5-dione
SMILESCOCC(C)(C)C(=O)CC(=O)C(C)C
InChIInChI=1S/C11H20O3/c1-8(2)9(12)6-10(13)11(3,4)7-14-5/h8H,6-7H2,1-5H3
InChIKeyKZZSNFBZXMPXBF-UHFFFAOYSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.84
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 1-methoxy-2,2,6-trimethylheptane-3,5-dione?
The IUPAC name of 1-methoxy-2,2,6-trimethylheptane-3,5-dione (CID 88959236) is 1-methoxy-2,2,6-trimethylheptane-3,5-dione.
What is the SMILES notation for 1-methoxy-2,2,6-trimethylheptane-3,5-dione?
The canonical SMILES for 1-methoxy-2,2,6-trimethylheptane-3,5-dione is COCC(C)(C)C(=O)CC(=O)C(C)C.
What is the InChIKey of 1-methoxy-2,2,6-trimethylheptane-3,5-dione?
The InChIKey is KZZSNFBZXMPXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-8(2)9(12)6-10(13)11(3,4)7-14-5/h8H,6-7H2,1-5H3.
What are the key properties of 1-methoxy-2,2,6-trimethylheptane-3,5-dione?
1-methoxy-2,2,6-trimethylheptane-3,5-dione has a molecular weight of 200.28 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2,2,6-trimethylheptane-3,5-dione is sourced from PubChem (CID 88959236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).