1-non-1-enoxypropan-2-one

C12H22O2 — CID 129223534

IUPAC1-non-1-enoxypropan-2-one
SMILESCCCCCCCC=COCC(C)=O
InChIInChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-14-11-12(2)13/h9-10H,3-8,11H2,1-2H3
InChIKeyFXAWVGPIWLCJAO-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.47
Rot. Bonds9

About 1-non-1-enoxypropan-2-one

1-non-1-enoxypropan-2-one (PubChem CID 129223534) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-non-1-enoxypropan-2-one.

Molecular Properties

Compound Name1-non-1-enoxypropan-2-one
PubChem CID129223534
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-non-1-enoxypropan-2-one
SMILESCCCCCCCC=COCC(C)=O
InChIInChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-14-11-12(2)13/h9-10H,3-8,11H2,1-2H3
InChIKeyFXAWVGPIWLCJAO-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-non-1-enoxypropan-2-one?
The IUPAC name of 1-non-1-enoxypropan-2-one (CID 129223534) is 1-non-1-enoxypropan-2-one.
What is the SMILES notation for 1-non-1-enoxypropan-2-one?
The canonical SMILES for 1-non-1-enoxypropan-2-one is CCCCCCCC=COCC(C)=O.
What is the InChIKey of 1-non-1-enoxypropan-2-one?
The InChIKey is FXAWVGPIWLCJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-14-11-12(2)13/h9-10H,3-8,11H2,1-2H3.
What are the key properties of 1-non-1-enoxypropan-2-one?
1-non-1-enoxypropan-2-one has a molecular weight of 198.31 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-non-1-enoxypropan-2-one is sourced from PubChem (CID 129223534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).