decan-2-yl benzoate

C17H26O2 — CID 90471467

IUPACdecan-2-yl benzoate
SMILESCCCCCCCCC(C)OC(=O)c1ccccc1
InChIInChI=1S/C17H26O2/c1-3-4-5-6-7-9-12-15(2)19-17(18)16-13-10-8-11-14-16/h8,10-11,13-15H,3-7,9,12H2,1-2H3
InChIKeyWPQGCBLKSNYZOU-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.98
Rot. Bonds9

About decan-2-yl benzoate

decan-2-yl benzoate (PubChem CID 90471467) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is decan-2-yl benzoate.

Molecular Properties

Compound Namedecan-2-yl benzoate
PubChem CID90471467
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namedecan-2-yl benzoate
SMILESCCCCCCCCC(C)OC(=O)c1ccccc1
InChIInChI=1S/C17H26O2/c1-3-4-5-6-7-9-12-15(2)19-17(18)16-13-10-8-11-14-16/h8,10-11,13-15H,3-7,9,12H2,1-2H3
InChIKeyWPQGCBLKSNYZOU-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.98
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 decan-2-yl benzoate?
The IUPAC name of decan-2-yl benzoate (CID 90471467) is decan-2-yl benzoate.
What is the SMILES notation for decan-2-yl benzoate?
The canonical SMILES for decan-2-yl benzoate is CCCCCCCCC(C)OC(=O)c1ccccc1.
What is the InChIKey of decan-2-yl benzoate?
The InChIKey is WPQGCBLKSNYZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-4-5-6-7-9-12-15(2)19-17(18)16-13-10-8-11-14-16/h8,10-11,13-15H,3-7,9,12H2,1-2H3.
What are the key properties of decan-2-yl benzoate?
decan-2-yl benzoate has a molecular weight of 262.39 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decan-2-yl benzoate is sourced from PubChem (CID 90471467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).