phenyl pentanoate

C11H14O2 — CID 29950

IUPACphenyl pentanoate
SMILESCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C11H14O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyMVIMPQVBUPCHEV-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.78
Rot. Bonds4

About phenyl pentanoate

phenyl pentanoate (PubChem CID 29950) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is phenyl pentanoate.

Molecular Properties

Compound Namephenyl pentanoate
PubChem CID29950
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Namephenyl pentanoate
SMILESCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C11H14O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyMVIMPQVBUPCHEV-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl pentanoate?
The IUPAC name of phenyl pentanoate (CID 29950) is phenyl pentanoate.
What is the SMILES notation for phenyl pentanoate?
The canonical SMILES for phenyl pentanoate is CCCCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl pentanoate?
The InChIKey is MVIMPQVBUPCHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3.
What are the key properties of phenyl pentanoate?
phenyl pentanoate has a molecular weight of 178.23 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl pentanoate is sourced from PubChem (CID 29950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).