1-methoxy-5-methylhexan-3-one

C8H16O2 — CID 59000991

IUPAC1-methoxy-5-methylhexan-3-one
SMILESCOCCC(=O)CC(C)C
InChIInChI=1S/C8H16O2/c1-7(2)6-8(9)4-5-10-3/h7H,4-6H2,1-3H3
InChIKeyPWPHXSBEYFOSNU-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.64
Rot. Bonds5

About 1-methoxy-5-methylhexan-3-one

1-methoxy-5-methylhexan-3-one (PubChem CID 59000991) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 1-methoxy-5-methylhexan-3-one.

Molecular Properties

Compound Name1-methoxy-5-methylhexan-3-one
PubChem CID59000991
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name1-methoxy-5-methylhexan-3-one
SMILESCOCCC(=O)CC(C)C
InChIInChI=1S/C8H16O2/c1-7(2)6-8(9)4-5-10-3/h7H,4-6H2,1-3H3
InChIKeyPWPHXSBEYFOSNU-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5-methylhexan-3-one?
The IUPAC name of 1-methoxy-5-methylhexan-3-one (CID 59000991) is 1-methoxy-5-methylhexan-3-one.
What is the SMILES notation for 1-methoxy-5-methylhexan-3-one?
The canonical SMILES for 1-methoxy-5-methylhexan-3-one is COCCC(=O)CC(C)C.
What is the InChIKey of 1-methoxy-5-methylhexan-3-one?
The InChIKey is PWPHXSBEYFOSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-7(2)6-8(9)4-5-10-3/h7H,4-6H2,1-3H3.
What are the key properties of 1-methoxy-5-methylhexan-3-one?
1-methoxy-5-methylhexan-3-one has a molecular weight of 144.21 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-5-methylhexan-3-one is sourced from PubChem (CID 59000991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).