5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate

C25H39BrO4 — CID 91727902

IUPAC5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCCc1cccc(Br)c1
InChIInChI=1S/C25H39BrO4/c1-2-3-4-5-6-7-8-9-10-11-19-29-24(27)16-13-17-25(28)30-20-18-22-14-12-15-23(26)21-22/h12,14-15,21H,2-11,13,16-20H2,1H3
InChIKeyMYWCHMJLELLJHV-UHFFFAOYSA-N
MW483.49 g/mol
LogP7.17
Rot. Bonds18

About 5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate

5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate (PubChem CID 91727902) has the molecular formula C25H39BrO4 and a molecular weight of 483.49 g/mol. Its IUPAC name is 5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate.

Molecular Properties

Compound Name5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate
PubChem CID91727902
Molecular FormulaC25H39BrO4
Molecular Weight483.49 g/mol
Exact Mass482.20
IUPAC Name5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCCc1cccc(Br)c1
InChIInChI=1S/C25H39BrO4/c1-2-3-4-5-6-7-8-9-10-11-19-29-24(27)16-13-17-25(28)30-20-18-22-14-12-15-23(26)21-22/h12,14-15,21H,2-11,13,16-20H2,1H3
InChIKeyMYWCHMJLELLJHV-UHFFFAOYSA-N
XLogP7.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 57.17
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

5-O-[2-(3-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727901
5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate
CID 91727895
5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708476
5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727911
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
2-O-[2-(3-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91727873
5-O-[2-(3-nitrophenyl)ethyl] 1-O-nonyl pentanedioate
CID 91720015
4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate
CID 91716065
4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate
CID 91727945
5-O-[1-(3-bromophenyl)ethyl] 1-O-octyl pentanedioate
CID 91709244
5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate
CID 91711478

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate?
The IUPAC name of 5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate (CID 91727902) is 5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate.
What is the SMILES notation for 5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate?
The canonical SMILES for 5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate is CCCCCCCCCCCCOC(=O)CCCC(=O)OCCc1cccc(Br)c1.
What is the InChIKey of 5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate?
The InChIKey is MYWCHMJLELLJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39BrO4/c1-2-3-4-5-6-7-8-9-10-11-19-29-24(27)16-13-17-25(28)30-20-18-22-14-12-15-23(26)21-22/h12,14-15,21H,2-11,13,16-20H2,1H3.
What are the key properties of 5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate?
5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate has a molecular weight of 483.49 g/mol, XLogP of 7.17, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate is sourced from PubChem (CID 91727902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).