4-ethyl-4-methoxy-2,2-dimethylhexan-3-one

C11H22O2 — CID 116747534

IUPAC4-ethyl-4-methoxy-2,2-dimethylhexan-3-one
SMILESCCC(CC)(OC)C(=O)C(C)(C)C
InChIInChI=1S/C11H22O2/c1-7-11(8-2,13-6)9(12)10(3,4)5/h7-8H2,1-6H3
InChIKeyXNFIAQVPKFAUEF-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.81
Rot. Bonds4

About 4-ethyl-4-methoxy-2,2-dimethylhexan-3-one

4-ethyl-4-methoxy-2,2-dimethylhexan-3-one (PubChem CID 116747534) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 4-ethyl-4-methoxy-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name4-ethyl-4-methoxy-2,2-dimethylhexan-3-one
PubChem CID116747534
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name4-ethyl-4-methoxy-2,2-dimethylhexan-3-one
SMILESCCC(CC)(OC)C(=O)C(C)(C)C
InChIInChI=1S/C11H22O2/c1-7-11(8-2,13-6)9(12)10(3,4)5/h7-8H2,1-6H3
InChIKeyXNFIAQVPKFAUEF-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methoxy-2,2-dimethylhexan-3-one?
The IUPAC name of 4-ethyl-4-methoxy-2,2-dimethylhexan-3-one (CID 116747534) is 4-ethyl-4-methoxy-2,2-dimethylhexan-3-one.
What is the SMILES notation for 4-ethyl-4-methoxy-2,2-dimethylhexan-3-one?
The canonical SMILES for 4-ethyl-4-methoxy-2,2-dimethylhexan-3-one is CCC(CC)(OC)C(=O)C(C)(C)C.
What is the InChIKey of 4-ethyl-4-methoxy-2,2-dimethylhexan-3-one?
The InChIKey is XNFIAQVPKFAUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-7-11(8-2,13-6)9(12)10(3,4)5/h7-8H2,1-6H3.
What are the key properties of 4-ethyl-4-methoxy-2,2-dimethylhexan-3-one?
4-ethyl-4-methoxy-2,2-dimethylhexan-3-one has a molecular weight of 186.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methoxy-2,2-dimethylhexan-3-one is sourced from PubChem (CID 116747534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).