3-methoxybutyl acetate

C7H14O3 — CID 20498

IUPAC3-methoxybutyl acetate
SMILESCOC(C)CCOC(C)=O
InChIInChI=1S/C7H14O3/c1-6(9-3)4-5-10-7(2)8/h6H,4-5H2,1-3H3
InChIKeyQMYGFTJCQFEDST-UHFFFAOYSA-N
MW146.19 g/mol
LogP0.97
Rot. Bonds4

About 3-methoxybutyl acetate

3-methoxybutyl acetate (PubChem CID 20498) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 3-methoxybutyl acetate.

Molecular Properties

Compound Name3-methoxybutyl acetate
PubChem CID20498
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name3-methoxybutyl acetate
SMILESCOC(C)CCOC(C)=O
InChIInChI=1S/C7H14O3/c1-6(9-3)4-5-10-7(2)8/h6H,4-5H2,1-3H3
InChIKeyQMYGFTJCQFEDST-UHFFFAOYSA-N
XLogP0.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxybutyl acetate?
The IUPAC name of 3-methoxybutyl acetate (CID 20498) is 3-methoxybutyl acetate.
What is the SMILES notation for 3-methoxybutyl acetate?
The canonical SMILES for 3-methoxybutyl acetate is COC(C)CCOC(C)=O.
What is the InChIKey of 3-methoxybutyl acetate?
The InChIKey is QMYGFTJCQFEDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-6(9-3)4-5-10-7(2)8/h6H,4-5H2,1-3H3.
What are the key properties of 3-methoxybutyl acetate?
3-methoxybutyl acetate has a molecular weight of 146.19 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutyl acetate is sourced from PubChem (CID 20498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).