benzyl 4-(1-hexanoyloxyethyl)benzoate

C22H26O4 — CID 14597166

IUPACbenzyl 4-(1-hexanoyloxyethyl)benzoate
SMILESCCCCCC(=O)OC(C)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H26O4/c1-3-4-6-11-21(23)26-17(2)19-12-14-20(15-13-19)22(24)25-16-18-9-7-5-8-10-18/h5,7-10,12-15,17H,3-4,6,11,16H2,1-2H3
InChIKeyDBBCDOXVTMQMMZ-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.23
Rot. Bonds9

About benzyl 4-(1-hexanoyloxyethyl)benzoate

benzyl 4-(1-hexanoyloxyethyl)benzoate (PubChem CID 14597166) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is benzyl 4-(1-hexanoyloxyethyl)benzoate.

Molecular Properties

Compound Namebenzyl 4-(1-hexanoyloxyethyl)benzoate
PubChem CID14597166
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Namebenzyl 4-(1-hexanoyloxyethyl)benzoate
SMILESCCCCCC(=O)OC(C)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H26O4/c1-3-4-6-11-21(23)26-17(2)19-12-14-20(15-13-19)22(24)25-16-18-9-7-5-8-10-18/h5,7-10,12-15,17H,3-4,6,11,16H2,1-2H3
InChIKeyDBBCDOXVTMQMMZ-UHFFFAOYSA-N
XLogP5.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate
CID 14597172
1-(4-phenylmethoxyphenyl)ethyl pentacosanoate
CID 23032602
4-(1-decanoyloxyethyl)benzoic acid
CID 14675895
benzyl 4-tridecanoyloxybenzoate
CID 22002898
1-(4-phenylmethoxyphenyl)ethyl pentanoate
CID 67493531
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate
CID 140818590
1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate
CID 139693617
benzyl heptadecanoate
CID 522569
1-phenylethyl 4-phenylmethoxyoctanoate
CID 174608864
benzyl 4-[1-(2-methylbutoxy)ethyl]benzoate
CID 57186620
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1-hexanoyloxyethyl)benzoate?
The IUPAC name of benzyl 4-(1-hexanoyloxyethyl)benzoate (CID 14597166) is benzyl 4-(1-hexanoyloxyethyl)benzoate.
What is the SMILES notation for benzyl 4-(1-hexanoyloxyethyl)benzoate?
The canonical SMILES for benzyl 4-(1-hexanoyloxyethyl)benzoate is CCCCCC(=O)OC(C)c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-(1-hexanoyloxyethyl)benzoate?
The InChIKey is DBBCDOXVTMQMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-3-4-6-11-21(23)26-17(2)19-12-14-20(15-13-19)22(24)25-16-18-9-7-5-8-10-18/h5,7-10,12-15,17H,3-4,6,11,16H2,1-2H3.
What are the key properties of benzyl 4-(1-hexanoyloxyethyl)benzoate?
benzyl 4-(1-hexanoyloxyethyl)benzoate has a molecular weight of 354.45 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1-hexanoyloxyethyl)benzoate is sourced from PubChem (CID 14597166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).