5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate

C17H23BrO4 — CID 91708476

IUPAC5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OCc1cccc(Br)c1
InChIInChI=1S/C17H23BrO4/c1-2-3-4-11-21-16(19)9-6-10-17(20)22-13-14-7-5-8-15(18)12-14/h5,7-8,12H,2-4,6,9-11,13H2,1H3
InChIKeyREABNPMWAAJKDV-UHFFFAOYSA-N
MW371.27 g/mol
LogP4.40
Rot. Bonds10

About 5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate

5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate (PubChem CID 91708476) has the molecular formula C17H23BrO4 and a molecular weight of 371.27 g/mol. Its IUPAC name is 5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate.

Molecular Properties

Compound Name5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
PubChem CID91708476
Molecular FormulaC17H23BrO4
Molecular Weight371.27 g/mol
Exact Mass370.08
IUPAC Name5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OCc1cccc(Br)c1
InChIInChI=1S/C17H23BrO4/c1-2-3-4-11-21-16(19)9-6-10-17(20)22-13-14-7-5-8-15(18)12-14/h5,7-8,12H,2-4,6,9-11,13H2,1H3
InChIKeyREABNPMWAAJKDV-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 54.40
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-dodecyl pentanedioate
CID 91727902
5-O-[2-(3-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727901
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
5-O-[2-(3-bromophenyl)ethyl] 1-O-butyl pentanedioate
CID 91727895
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate
CID 91707222
1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate
CID 91735237
4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate
CID 91712459
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
4-O-benzyl 1-O-octyl butanedioate
CID 528266
5-O-[1-(3-bromophenyl)ethyl] 1-O-octyl pentanedioate
CID 91709244
2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720489

Frequently Asked Questions

What is the IUPAC name of 5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate?
The IUPAC name of 5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate (CID 91708476) is 5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate.
What is the SMILES notation for 5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate?
The canonical SMILES for 5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate is CCCCCOC(=O)CCCC(=O)OCc1cccc(Br)c1.
What is the InChIKey of 5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate?
The InChIKey is REABNPMWAAJKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO4/c1-2-3-4-11-21-16(19)9-6-10-17(20)22-13-14-7-5-8-15(18)12-14/h5,7-8,12H,2-4,6,9-11,13H2,1H3.
What are the key properties of 5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate?
5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate has a molecular weight of 371.27 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate is sourced from PubChem (CID 91708476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).