1,5-dimethoxy-5-methylhexan-2-one

C9H18O3 — CID 103024440

IUPAC1,5-dimethoxy-5-methylhexan-2-one
SMILESCOCC(=O)CCC(C)(C)OC
InChIInChI=1S/C9H18O3/c1-9(2,12-4)6-5-8(10)7-11-3/h5-7H2,1-4H3
InChIKeyCZFDBXLXGKIVDX-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.41
Rot. Bonds6

About 1,5-dimethoxy-5-methylhexan-2-one

1,5-dimethoxy-5-methylhexan-2-one (PubChem CID 103024440) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 1,5-dimethoxy-5-methylhexan-2-one.

Molecular Properties

Compound Name1,5-dimethoxy-5-methylhexan-2-one
PubChem CID103024440
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name1,5-dimethoxy-5-methylhexan-2-one
SMILESCOCC(=O)CCC(C)(C)OC
InChIInChI=1S/C9H18O3/c1-9(2,12-4)6-5-8(10)7-11-3/h5-7H2,1-4H3
InChIKeyCZFDBXLXGKIVDX-UHFFFAOYSA-N
XLogP1.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethoxy-5-methylhexan-2-one?
The IUPAC name of 1,5-dimethoxy-5-methylhexan-2-one (CID 103024440) is 1,5-dimethoxy-5-methylhexan-2-one.
What is the SMILES notation for 1,5-dimethoxy-5-methylhexan-2-one?
The canonical SMILES for 1,5-dimethoxy-5-methylhexan-2-one is COCC(=O)CCC(C)(C)OC.
What is the InChIKey of 1,5-dimethoxy-5-methylhexan-2-one?
The InChIKey is CZFDBXLXGKIVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-9(2,12-4)6-5-8(10)7-11-3/h5-7H2,1-4H3.
What are the key properties of 1,5-dimethoxy-5-methylhexan-2-one?
1,5-dimethoxy-5-methylhexan-2-one has a molecular weight of 174.24 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethoxy-5-methylhexan-2-one is sourced from PubChem (CID 103024440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).