5,5-dimethoxypentan-2-one

C7H14O3 — CID 11105498

IUPAC5,5-dimethoxypentan-2-one
SMILESCOC(CCC(C)=O)OC
InChIInChI=1S/C7H14O3/c1-6(8)4-5-7(9-2)10-3/h7H,4-5H2,1-3H3
InChIKeyLNXQBMFPAVSNKI-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.97
Rot. Bonds5

About 5,5-dimethoxypentan-2-one

5,5-dimethoxypentan-2-one (PubChem CID 11105498) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 5,5-dimethoxypentan-2-one.

Molecular Properties

Compound Name5,5-dimethoxypentan-2-one
PubChem CID11105498
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name5,5-dimethoxypentan-2-one
SMILESCOC(CCC(C)=O)OC
InChIInChI=1S/C7H14O3/c1-6(8)4-5-7(9-2)10-3/h7H,4-5H2,1-3H3
InChIKeyLNXQBMFPAVSNKI-UHFFFAOYSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethoxypentan-2-one?
The IUPAC name of 5,5-dimethoxypentan-2-one (CID 11105498) is 5,5-dimethoxypentan-2-one.
What is the SMILES notation for 5,5-dimethoxypentan-2-one?
The canonical SMILES for 5,5-dimethoxypentan-2-one is COC(CCC(C)=O)OC.
What is the InChIKey of 5,5-dimethoxypentan-2-one?
The InChIKey is LNXQBMFPAVSNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-6(8)4-5-7(9-2)10-3/h7H,4-5H2,1-3H3.
What are the key properties of 5,5-dimethoxypentan-2-one?
5,5-dimethoxypentan-2-one has a molecular weight of 146.19 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethoxypentan-2-one is sourced from PubChem (CID 11105498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).