1,1-dimethoxypentan-3-one

C7H14O3 — CID 11182677

IUPAC1,1-dimethoxypentan-3-one
SMILESCCC(=O)CC(OC)OC
InChIInChI=1S/C7H14O3/c1-4-6(8)5-7(9-2)10-3/h7H,4-5H2,1-3H3
InChIKeyWYCRQIULMFHSGL-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.97
Rot. Bonds5

About 1,1-dimethoxypentan-3-one

1,1-dimethoxypentan-3-one (PubChem CID 11182677) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 1,1-dimethoxypentan-3-one.

Molecular Properties

Compound Name1,1-dimethoxypentan-3-one
PubChem CID11182677
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name1,1-dimethoxypentan-3-one
SMILESCCC(=O)CC(OC)OC
InChIInChI=1S/C7H14O3/c1-4-6(8)5-7(9-2)10-3/h7H,4-5H2,1-3H3
InChIKeyWYCRQIULMFHSGL-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 1,1-dimethoxypentan-3-one?
The IUPAC name of 1,1-dimethoxypentan-3-one (CID 11182677) is 1,1-dimethoxypentan-3-one.
What is the SMILES notation for 1,1-dimethoxypentan-3-one?
The canonical SMILES for 1,1-dimethoxypentan-3-one is CCC(=O)CC(OC)OC.
What is the InChIKey of 1,1-dimethoxypentan-3-one?
The InChIKey is WYCRQIULMFHSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-4-6(8)5-7(9-2)10-3/h7H,4-5H2,1-3H3.
What are the key properties of 1,1-dimethoxypentan-3-one?
1,1-dimethoxypentan-3-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 1,1-dimethoxypentan-3-one is sourced from PubChem (CID 11182677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).