5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate

C24H37BrO4 — CID 91727911

IUPAC5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OCCc1ccc(Br)cc1
InChIInChI=1S/C24H37BrO4/c1-2-3-4-5-6-7-8-9-10-19-28-23(26)12-11-13-24(27)29-20-18-21-14-16-22(25)17-15-21/h14-17H,2-13,18-20H2,1H3
InChIKeyZPBWPQAHZGKFSV-UHFFFAOYSA-N
MW469.46 g/mol
LogP6.78
Rot. Bonds17

About 5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate

5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate (PubChem CID 91727911) has the molecular formula C24H37BrO4 and a molecular weight of 469.46 g/mol. Its IUPAC name is 5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate.

Molecular Properties

Compound Name5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate
PubChem CID91727911
Molecular FormulaC24H37BrO4
Molecular Weight469.46 g/mol
Exact Mass468.19
IUPAC Name5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OCCc1ccc(Br)cc1
InChIInChI=1S/C24H37BrO4/c1-2-3-4-5-6-7-8-9-10-19-28-23(26)12-11-13-24(27)29-20-18-21-14-16-22(25)17-15-21/h14-17H,2-13,18-20H2,1H3
InChIKeyZPBWPQAHZGKFSV-UHFFFAOYSA-N
XLogP6.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 56.78
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

4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate
CID 91727945
bis[2-(4-bromophenyl)ethyl] pentanedioate
CID 91727849
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate
CID 91711478
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
5-O-[2-(3-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727901
5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate
CID 91727902
2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91727885
4-(4-butylphenyl)butyl 8-bromooctanoate
CID 169030187
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate
CID 91727895

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate?
The IUPAC name of 5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate (CID 91727911) is 5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate.
What is the SMILES notation for 5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate?
The canonical SMILES for 5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate is CCCCCCCCCCCOC(=O)CCCC(=O)OCCc1ccc(Br)cc1.
What is the InChIKey of 5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate?
The InChIKey is ZPBWPQAHZGKFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37BrO4/c1-2-3-4-5-6-7-8-9-10-19-28-23(26)12-11-13-24(27)29-20-18-21-14-16-22(25)17-15-21/h14-17H,2-13,18-20H2,1H3.
What are the key properties of 5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate?
5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate has a molecular weight of 469.46 g/mol, XLogP of 6.78, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate is sourced from PubChem (CID 91727911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).