3-(2-methoxyethyl)octan-2-one

C11H22O2 — CID 25062094

IUPAC3-(2-methoxyethyl)octan-2-one
SMILESCCCCCC(CCOC)C(C)=O
InChIInChI=1S/C11H22O2/c1-4-5-6-7-11(10(2)12)8-9-13-3/h11H,4-9H2,1-3H3
InChIKeyKDCMXTURRMWDDH-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.81
Rot. Bonds8

About 3-(2-methoxyethyl)octan-2-one

3-(2-methoxyethyl)octan-2-one (PubChem CID 25062094) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 3-(2-methoxyethyl)octan-2-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)octan-2-one
PubChem CID25062094
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name3-(2-methoxyethyl)octan-2-one
SMILESCCCCCC(CCOC)C(C)=O
InChIInChI=1S/C11H22O2/c1-4-5-6-7-11(10(2)12)8-9-13-3/h11H,4-9H2,1-3H3
InChIKeyKDCMXTURRMWDDH-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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

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 3-(2-methoxyethyl)octan-2-one?
The IUPAC name of 3-(2-methoxyethyl)octan-2-one (CID 25062094) is 3-(2-methoxyethyl)octan-2-one.
What is the SMILES notation for 3-(2-methoxyethyl)octan-2-one?
The canonical SMILES for 3-(2-methoxyethyl)octan-2-one is CCCCCC(CCOC)C(C)=O.
What is the InChIKey of 3-(2-methoxyethyl)octan-2-one?
The InChIKey is KDCMXTURRMWDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-5-6-7-11(10(2)12)8-9-13-3/h11H,4-9H2,1-3H3.
What are the key properties of 3-(2-methoxyethyl)octan-2-one?
3-(2-methoxyethyl)octan-2-one has a molecular weight of 186.29 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)octan-2-one is sourced from PubChem (CID 25062094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).