pentyl acetate

C7H14O2 — CID 12348

IUPACpentyl acetate
SMILESCCCCCOC(C)=O
InChIInChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
InChIKeyPGMYKACGEOXYJE-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.74
Rot. Bonds4

About pentyl acetate

pentyl acetate (PubChem CID 12348) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is pentyl acetate.

Molecular Properties

Compound Namepentyl acetate
PubChem CID12348
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Namepentyl acetate
SMILESCCCCCOC(C)=O
InChIInChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
InChIKeyPGMYKACGEOXYJE-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl acetate?
The IUPAC name of pentyl acetate (CID 12348) is pentyl acetate.
What is the SMILES notation for pentyl acetate?
The canonical SMILES for pentyl acetate is CCCCCOC(C)=O.
What is the InChIKey of pentyl acetate?
The InChIKey is PGMYKACGEOXYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3.
What are the key properties of pentyl acetate?
pentyl acetate has a molecular weight of 130.19 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl acetate is sourced from PubChem (CID 12348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).