pentan-2-yl acetate

C7H14O2 — CID 12278

IUPACpentan-2-yl acetate
SMILESCCCC(C)OC(C)=O
InChIInChI=1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3
InChIKeyGQKZRWSUJHVIPE-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.74
Rot. Bonds3

About pentan-2-yl acetate

pentan-2-yl acetate (PubChem CID 12278) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is pentan-2-yl acetate.

Molecular Properties

Compound Namepentan-2-yl acetate
PubChem CID12278
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Namepentan-2-yl acetate
SMILESCCCC(C)OC(C)=O
InChIInChI=1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3
InChIKeyGQKZRWSUJHVIPE-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pentan-2-yl acetate?
The IUPAC name of pentan-2-yl acetate (CID 12278) is pentan-2-yl acetate.
What is the SMILES notation for pentan-2-yl acetate?
The canonical SMILES for pentan-2-yl acetate is CCCC(C)OC(C)=O.
What is the InChIKey of pentan-2-yl acetate?
The InChIKey is GQKZRWSUJHVIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3.
What are the key properties of pentan-2-yl acetate?
pentan-2-yl acetate has a molecular weight of 130.19 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl acetate is sourced from PubChem (CID 12278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).