1-methoxyoctan-2-one

C9H18O2 — CID 13108542

IUPAC1-methoxyoctan-2-one
SMILESCCCCCCC(=O)COC
InChIInChI=1S/C9H18O2/c1-3-4-5-6-7-9(10)8-11-2/h3-8H2,1-2H3
InChIKeyPEIXRGQZMASADX-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.17
Rot. Bonds7

About 1-methoxyoctan-2-one

1-methoxyoctan-2-one (PubChem CID 13108542) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1-methoxyoctan-2-one.

Molecular Properties

Compound Name1-methoxyoctan-2-one
PubChem CID13108542
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name1-methoxyoctan-2-one
SMILESCCCCCCC(=O)COC
InChIInChI=1S/C9H18O2/c1-3-4-5-6-7-9(10)8-11-2/h3-8H2,1-2H3
InChIKeyPEIXRGQZMASADX-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxyoctan-2-one?
The IUPAC name of 1-methoxyoctan-2-one (CID 13108542) is 1-methoxyoctan-2-one.
What is the SMILES notation for 1-methoxyoctan-2-one?
The canonical SMILES for 1-methoxyoctan-2-one is CCCCCCC(=O)COC.
What is the InChIKey of 1-methoxyoctan-2-one?
The InChIKey is PEIXRGQZMASADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-4-5-6-7-9(10)8-11-2/h3-8H2,1-2H3.
What are the key properties of 1-methoxyoctan-2-one?
1-methoxyoctan-2-one has a molecular weight of 158.24 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyoctan-2-one is sourced from PubChem (CID 13108542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).