4-methoxy-2,5-dimethylhexan-3-one

C9H18O2 — CID 12696428

IUPAC4-methoxy-2,5-dimethylhexan-3-one
SMILESCOC(C(=O)C(C)C)C(C)C
InChIInChI=1S/C9H18O2/c1-6(2)8(10)9(11-5)7(3)4/h6-7,9H,1-5H3
InChIKeyQLXXWDIRMSAYCT-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.88
Rot. Bonds4

About 4-methoxy-2,5-dimethylhexan-3-one

4-methoxy-2,5-dimethylhexan-3-one (PubChem CID 12696428) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 4-methoxy-2,5-dimethylhexan-3-one.

Molecular Properties

Compound Name4-methoxy-2,5-dimethylhexan-3-one
PubChem CID12696428
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name4-methoxy-2,5-dimethylhexan-3-one
SMILESCOC(C(=O)C(C)C)C(C)C
InChIInChI=1S/C9H18O2/c1-6(2)8(10)9(11-5)7(3)4/h6-7,9H,1-5H3
InChIKeyQLXXWDIRMSAYCT-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,5-dimethylhexan-3-one?
The IUPAC name of 4-methoxy-2,5-dimethylhexan-3-one (CID 12696428) is 4-methoxy-2,5-dimethylhexan-3-one.
What is the SMILES notation for 4-methoxy-2,5-dimethylhexan-3-one?
The canonical SMILES for 4-methoxy-2,5-dimethylhexan-3-one is COC(C(=O)C(C)C)C(C)C.
What is the InChIKey of 4-methoxy-2,5-dimethylhexan-3-one?
The InChIKey is QLXXWDIRMSAYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-6(2)8(10)9(11-5)7(3)4/h6-7,9H,1-5H3.
What are the key properties of 4-methoxy-2,5-dimethylhexan-3-one?
4-methoxy-2,5-dimethylhexan-3-one has a molecular weight of 158.24 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,5-dimethylhexan-3-one is sourced from PubChem (CID 12696428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).