benzyl 4-(12-bromododecanoyloxy)benzoate

C26H33BrO4 — CID 139781199

IUPACbenzyl 4-(12-bromododecanoyloxy)benzoate
SMILESO=C(CCCCCCCCCCCBr)Oc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H33BrO4/c27-20-12-7-5-3-1-2-4-6-11-15-25(28)31-24-18-16-23(17-19-24)26(29)30-21-22-13-9-8-10-14-22/h8-10,13-14,16-19H,1-7,11-12,15,20-21H2
InChIKeyXJMPPNAFPVRVGL-UHFFFAOYSA-N
MW489.45 g/mol
LogP7.24
Rot. Bonds15

About benzyl 4-(12-bromododecanoyloxy)benzoate

benzyl 4-(12-bromododecanoyloxy)benzoate (PubChem CID 139781199) has the molecular formula C26H33BrO4 and a molecular weight of 489.45 g/mol. Its IUPAC name is benzyl 4-(12-bromododecanoyloxy)benzoate.

Molecular Properties

Compound Namebenzyl 4-(12-bromododecanoyloxy)benzoate
PubChem CID139781199
Molecular FormulaC26H33BrO4
Molecular Weight489.45 g/mol
Exact Mass488.16
IUPAC Namebenzyl 4-(12-bromododecanoyloxy)benzoate
SMILESO=C(CCCCCCCCCCCBr)Oc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H33BrO4/c27-20-12-7-5-3-1-2-4-6-11-15-25(28)31-24-18-16-23(17-19-24)26(29)30-21-22-13-9-8-10-14-22/h8-10,13-14,16-19H,1-7,11-12,15,20-21H2
InChIKeyXJMPPNAFPVRVGL-UHFFFAOYSA-N
XLogP7.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-tridecanoyloxybenzoate
CID 22002898
benzyl 4-acetyloxybenzoate
CID 734064
2-[4-(12-bromododecanoyloxy)benzoyl]oxybenzoic acid
CID 56621486
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
CID 19181931
bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate
CID 100930737
benzyl 8-bromooctanoate;phenylmethanol
CID 160534596
diphenyl nonanedioate
CID 18428919
benzyl benzoate
CID 2345
benzyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 19179593
benzyl 4-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 19179629
[4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium
CID 156684140
[4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate
CID 141435964

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(12-bromododecanoyloxy)benzoate?
The IUPAC name of benzyl 4-(12-bromododecanoyloxy)benzoate (CID 139781199) is benzyl 4-(12-bromododecanoyloxy)benzoate.
What is the SMILES notation for benzyl 4-(12-bromododecanoyloxy)benzoate?
The canonical SMILES for benzyl 4-(12-bromododecanoyloxy)benzoate is O=C(CCCCCCCCCCCBr)Oc1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-(12-bromododecanoyloxy)benzoate?
The InChIKey is XJMPPNAFPVRVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrO4/c27-20-12-7-5-3-1-2-4-6-11-15-25(28)31-24-18-16-23(17-19-24)26(29)30-21-22-13-9-8-10-14-22/h8-10,13-14,16-19H,1-7,11-12,15,20-21H2.
What are the key properties of benzyl 4-(12-bromododecanoyloxy)benzoate?
benzyl 4-(12-bromododecanoyloxy)benzoate has a molecular weight of 489.45 g/mol, XLogP of 7.24, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(12-bromododecanoyloxy)benzoate is sourced from PubChem (CID 139781199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).