benzyl decanoate

C17H26O2 — CID 562246

IUPACbenzyl decanoate
SMILESCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C17H26O2/c1-2-3-4-5-6-7-11-14-17(18)19-15-16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3
InChIKeyZSAYVPCIKVBDRI-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.87
Rot. Bonds10

About benzyl decanoate

benzyl decanoate (PubChem CID 562246) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is benzyl decanoate.

Molecular Properties

Compound Namebenzyl decanoate
PubChem CID562246
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namebenzyl decanoate
SMILESCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C17H26O2/c1-2-3-4-5-6-7-11-14-17(18)19-15-16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3
InChIKeyZSAYVPCIKVBDRI-UHFFFAOYSA-N
XLogP4.87
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 ≤ 54.87
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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Related Compounds

Benzyl Benzoate
CID 2345
Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Benzyl acetate
CID 8785
Diisobutyl phthalate
CID 6782
Methyl Benzoate
CID 7150
di-N-Octyl Phthalate
CID 8346
Dipentyl phthalate
CID 8561
Di(2-ethylhexyl) phthalate
CID 8343
Butyl Benzoate
CID 8698
Dipropyl phthalate
CID 8559
Dihexyl phthalate
CID 6786

Frequently Asked Questions

What is the IUPAC name of benzyl decanoate?
The IUPAC name of benzyl decanoate (CID 562246) is benzyl decanoate.
What is the SMILES notation for benzyl decanoate?
The canonical SMILES for benzyl decanoate is CCCCCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl decanoate?
The InChIKey is ZSAYVPCIKVBDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-2-3-4-5-6-7-11-14-17(18)19-15-16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3.
What are the key properties of benzyl decanoate?
benzyl decanoate has a molecular weight of 262.39 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl decanoate is sourced from PubChem (CID 562246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).