ethyl 13-(4-bromophenyl)tridecanoate

C21H33BrO2 — CID 134946562

IUPACethyl 13-(4-bromophenyl)tridecanoate
SMILESCCOC(=O)CCCCCCCCCCCCc1ccc(Br)cc1
InChIInChI=1S/C21H33BrO2/c1-2-24-21(23)14-12-10-8-6-4-3-5-7-9-11-13-19-15-17-20(22)18-16-19/h15-18H,2-14H2,1H3
InChIKeyATUYNPOKNDWZRI-UHFFFAOYSA-N
MW397.40 g/mol
LogP6.85
Rot. Bonds14

About ethyl 13-(4-bromophenyl)tridecanoate

ethyl 13-(4-bromophenyl)tridecanoate (PubChem CID 134946562) has the molecular formula C21H33BrO2 and a molecular weight of 397.40 g/mol. Its IUPAC name is ethyl 13-(4-bromophenyl)tridecanoate.

Molecular Properties

Compound Nameethyl 13-(4-bromophenyl)tridecanoate
PubChem CID134946562
Molecular FormulaC21H33BrO2
Molecular Weight397.40 g/mol
Exact Mass396.17
IUPAC Nameethyl 13-(4-bromophenyl)tridecanoate
SMILESCCOC(=O)CCCCCCCCCCCCc1ccc(Br)cc1
InChIInChI=1S/C21H33BrO2/c1-2-24-21(23)14-12-10-8-6-4-3-5-7-9-11-13-19-15-17-20(22)18-16-19/h15-18H,2-14H2,1H3
InChIKeyATUYNPOKNDWZRI-UHFFFAOYSA-N
XLogP6.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 56.85
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

ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
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ethyl 4-(4-methylphenyl)butanoate
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ethyl 4-(4-hydroxyphenyl)butanoate
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ethyl 5-[4-(2-cyclopropylethyl)phenyl]pentanoate
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ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
bis[2-(4-bromophenyl)ethyl] pentanedioate
CID 91727849
5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate
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Frequently Asked Questions

What is the IUPAC name of ethyl 13-(4-bromophenyl)tridecanoate?
The IUPAC name of ethyl 13-(4-bromophenyl)tridecanoate (CID 134946562) is ethyl 13-(4-bromophenyl)tridecanoate.
What is the SMILES notation for ethyl 13-(4-bromophenyl)tridecanoate?
The canonical SMILES for ethyl 13-(4-bromophenyl)tridecanoate is CCOC(=O)CCCCCCCCCCCCc1ccc(Br)cc1.
What is the InChIKey of ethyl 13-(4-bromophenyl)tridecanoate?
The InChIKey is ATUYNPOKNDWZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrO2/c1-2-24-21(23)14-12-10-8-6-4-3-5-7-9-11-13-19-15-17-20(22)18-16-19/h15-18H,2-14H2,1H3.
What are the key properties of ethyl 13-(4-bromophenyl)tridecanoate?
ethyl 13-(4-bromophenyl)tridecanoate has a molecular weight of 397.40 g/mol, XLogP of 6.85, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-(4-bromophenyl)tridecanoate is sourced from PubChem (CID 134946562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).