propyl 2-methylpropanoate

C7H14O2 — CID 12571

IUPACpropyl 2-methylpropanoate
SMILESCCCOC(=O)C(C)C
InChIInChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3
InChIKeyAZFUASHXSOTBNU-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.60
Rot. Bonds3

About propyl 2-methylpropanoate

propyl 2-methylpropanoate (PubChem CID 12571) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is propyl 2-methylpropanoate.

Molecular Properties

Compound Namepropyl 2-methylpropanoate
PubChem CID12571
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Namepropyl 2-methylpropanoate
SMILESCCCOC(=O)C(C)C
InChIInChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3
InChIKeyAZFUASHXSOTBNU-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propyl 2-methylpropanoate?
The IUPAC name of propyl 2-methylpropanoate (CID 12571) is propyl 2-methylpropanoate.
What is the SMILES notation for propyl 2-methylpropanoate?
The canonical SMILES for propyl 2-methylpropanoate is CCCOC(=O)C(C)C.
What is the InChIKey of propyl 2-methylpropanoate?
The InChIKey is AZFUASHXSOTBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3.
What are the key properties of propyl 2-methylpropanoate?
propyl 2-methylpropanoate has a molecular weight of 130.19 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methylpropanoate is sourced from PubChem (CID 12571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).