benzyl hexanoate

C13H18O2 — CID 23367

IUPACbenzyl hexanoate
SMILESCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3
InChIKeyHRSXWUSONDBHSP-UHFFFAOYSA-N
MW206.29 g/mol
LogP3.31
Rot. Bonds6

About benzyl hexanoate

benzyl hexanoate (PubChem CID 23367) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is benzyl hexanoate.

Molecular Properties

Compound Namebenzyl hexanoate
PubChem CID23367
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Namebenzyl hexanoate
SMILESCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3
InChIKeyHRSXWUSONDBHSP-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 53.31
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 benzyl hexanoate?
The IUPAC name of benzyl hexanoate (CID 23367) is benzyl hexanoate.
What is the SMILES notation for benzyl hexanoate?
The canonical SMILES for benzyl hexanoate is CCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl hexanoate?
The InChIKey is HRSXWUSONDBHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3.
What are the key properties of benzyl hexanoate?
benzyl hexanoate has a molecular weight of 206.29 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl hexanoate is sourced from PubChem (CID 23367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).