propyl 3-methoxy-3-methylbutanoate

C9H18O3 — CID 103021036

IUPACpropyl 3-methoxy-3-methylbutanoate
SMILESCCCOC(=O)CC(C)(C)OC
InChIInChI=1S/C9H18O3/c1-5-6-12-8(10)7-9(2,3)11-4/h5-7H2,1-4H3
InChIKeyQKHNQTGUOIGETF-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.75
Rot. Bonds5

About propyl 3-methoxy-3-methylbutanoate

propyl 3-methoxy-3-methylbutanoate (PubChem CID 103021036) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is propyl 3-methoxy-3-methylbutanoate.

Molecular Properties

Compound Namepropyl 3-methoxy-3-methylbutanoate
PubChem CID103021036
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namepropyl 3-methoxy-3-methylbutanoate
SMILESCCCOC(=O)CC(C)(C)OC
InChIInChI=1S/C9H18O3/c1-5-6-12-8(10)7-9(2,3)11-4/h5-7H2,1-4H3
InChIKeyQKHNQTGUOIGETF-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propyl 3-methoxy-3-methylbutanoate?
The IUPAC name of propyl 3-methoxy-3-methylbutanoate (CID 103021036) is propyl 3-methoxy-3-methylbutanoate.
What is the SMILES notation for propyl 3-methoxy-3-methylbutanoate?
The canonical SMILES for propyl 3-methoxy-3-methylbutanoate is CCCOC(=O)CC(C)(C)OC.
What is the InChIKey of propyl 3-methoxy-3-methylbutanoate?
The InChIKey is QKHNQTGUOIGETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-6-12-8(10)7-9(2,3)11-4/h5-7H2,1-4H3.
What are the key properties of propyl 3-methoxy-3-methylbutanoate?
propyl 3-methoxy-3-methylbutanoate has a molecular weight of 174.24 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-methoxy-3-methylbutanoate is sourced from PubChem (CID 103021036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).