acetyl 5-phenylpentanoate

C13H16O3 — CID 173141097

IUPACacetyl 5-phenylpentanoate
SMILESCC(=O)OC(=O)CCCCc1ccccc1
InChIInChI=1S/C13H16O3/c1-11(14)16-13(15)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyUUPGTIQEAOBJRG-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.49
Rot. Bonds5

About acetyl 5-phenylpentanoate

acetyl 5-phenylpentanoate (PubChem CID 173141097) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is acetyl 5-phenylpentanoate.

Molecular Properties

Compound Nameacetyl 5-phenylpentanoate
PubChem CID173141097
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Nameacetyl 5-phenylpentanoate
SMILESCC(=O)OC(=O)CCCCc1ccccc1
InChIInChI=1S/C13H16O3/c1-11(14)16-13(15)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyUUPGTIQEAOBJRG-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethoxycarbonyl 5-phenylpentanoate
CID 174404488
phenyl 5-phenylpentanoate
CID 10944973
(3-oxo-7-phenylheptyl) acetate
CID 175000203
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
1,9-diphenylnonan-5-one
CID 23467830
5-(4-methylphenyl)pentanoyl 5-(4-methylphenyl)pentanoate
CID 91119269
bis(3-phenylpropyl) hexanedioate
CID 59854363
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
4-methylpentan-2-yl 5-phenylpentanoate
CID 91691729
bis(3-phenylpropyl) decanedioate
CID 91710064
15-phenylpentadecanoic acid
CID 2737151
5-phenylpentan-2-one
CID 16701

Frequently Asked Questions

What is the IUPAC name of acetyl 5-phenylpentanoate?
The IUPAC name of acetyl 5-phenylpentanoate (CID 173141097) is acetyl 5-phenylpentanoate.
What is the SMILES notation for acetyl 5-phenylpentanoate?
The canonical SMILES for acetyl 5-phenylpentanoate is CC(=O)OC(=O)CCCCc1ccccc1.
What is the InChIKey of acetyl 5-phenylpentanoate?
The InChIKey is UUPGTIQEAOBJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-11(14)16-13(15)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of acetyl 5-phenylpentanoate?
acetyl 5-phenylpentanoate has a molecular weight of 220.27 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 5-phenylpentanoate is sourced from PubChem (CID 173141097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).