benzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate

C28H30O4 — CID 14597172

IUPACbenzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate
SMILESCCCCCC(=O)OC(C)c1ccc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H30O4/c1-3-4-6-11-27(29)32-21(2)23-12-14-24(15-13-23)25-16-18-26(19-17-25)28(30)31-20-22-9-7-5-8-10-22/h5,7-10,12-19,21H,3-4,6,11,20H2,1-2H3
InChIKeyHRJLNHOOMQDEMZ-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.90
Rot. Bonds10

About benzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate

benzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate (PubChem CID 14597172) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is benzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate
PubChem CID14597172
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Namebenzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate
SMILESCCCCCC(=O)OC(C)c1ccc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H30O4/c1-3-4-6-11-27(29)32-21(2)23-12-14-24(15-13-23)25-16-18-26(19-17-25)28(30)31-20-22-9-7-5-8-10-22/h5,7-10,12-19,21H,3-4,6,11,20H2,1-2H3
InChIKeyHRJLNHOOMQDEMZ-UHFFFAOYSA-N
XLogP6.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.90
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-(1-hexanoyloxyethyl)benzoate
CID 14597166
1-(4-phenylmethoxyphenyl)ethyl pentacosanoate
CID 23032602
1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate
CID 139693617
4-(1-decanoyloxyethyl)benzoic acid
CID 14675895
1-(4-phenylmethoxyphenyl)ethyl pentanoate
CID 67493531
benzyl 4-tridecanoyloxybenzoate
CID 22002898
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate
CID 139694035
1-[4-(4-butoxyphenyl)phenyl]ethyl tridecanoate
CID 139693676
1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate
CID 139693507
[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] octadecanoate
CID 140818590
1-[4-(4-octoxyphenyl)phenyl]ethyl hexanoate
CID 14323892

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate?
The IUPAC name of benzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate (CID 14597172) is benzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate.
What is the SMILES notation for benzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate?
The canonical SMILES for benzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate is CCCCCC(=O)OC(C)c1ccc(-c2ccc(C(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate?
The InChIKey is HRJLNHOOMQDEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-3-4-6-11-27(29)32-21(2)23-12-14-24(15-13-23)25-16-18-26(19-17-25)28(30)31-20-22-9-7-5-8-10-22/h5,7-10,12-19,21H,3-4,6,11,20H2,1-2H3.
What are the key properties of benzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate?
benzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate has a molecular weight of 430.54 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(1-hexanoyloxyethyl)phenyl]benzoate is sourced from PubChem (CID 14597172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).