nonyl 2-phenylacetate

C17H26O2 — CID 562667

IUPACnonyl 2-phenylacetate
SMILESCCCCCCCCCOC(=O)Cc1ccccc1
InChIInChI=1S/C17H26O2/c1-2-3-4-5-6-7-11-14-19-17(18)15-16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3
InChIKeyQICYMLLAPDCBNZ-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.52
Rot. Bonds10

About nonyl 2-phenylacetate

nonyl 2-phenylacetate (PubChem CID 562667) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is nonyl 2-phenylacetate.

Molecular Properties

Compound Namenonyl 2-phenylacetate
PubChem CID562667
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namenonyl 2-phenylacetate
SMILESCCCCCCCCCOC(=O)Cc1ccccc1
InChIInChI=1S/C17H26O2/c1-2-3-4-5-6-7-11-14-19-17(18)15-16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3
InChIKeyQICYMLLAPDCBNZ-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.52
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 nonyl 2-phenylacetate?
The IUPAC name of nonyl 2-phenylacetate (CID 562667) is nonyl 2-phenylacetate.
What is the SMILES notation for nonyl 2-phenylacetate?
The canonical SMILES for nonyl 2-phenylacetate is CCCCCCCCCOC(=O)Cc1ccccc1.
What is the InChIKey of nonyl 2-phenylacetate?
The InChIKey is QICYMLLAPDCBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-2-3-4-5-6-7-11-14-19-17(18)15-16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3.
What are the key properties of nonyl 2-phenylacetate?
nonyl 2-phenylacetate has a molecular weight of 262.39 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-phenylacetate is sourced from PubChem (CID 562667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).