5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate

C17H23BrO4 — CID 91708472

IUPAC5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C17H23BrO4/c1-2-3-4-12-21-16(19)6-5-7-17(20)22-13-14-8-10-15(18)11-9-14/h8-11H,2-7,12-13H2,1H3
InChIKeySBDVRDKJPWAYEK-UHFFFAOYSA-N
MW371.27 g/mol
LogP4.40
Rot. Bonds10

About 5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate

5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate (PubChem CID 91708472) has the molecular formula C17H23BrO4 and a molecular weight of 371.27 g/mol. Its IUPAC name is 5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate.

Molecular Properties

Compound Name5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
PubChem CID91708472
Molecular FormulaC17H23BrO4
Molecular Weight371.27 g/mol
Exact Mass370.08
IUPAC Name5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C17H23BrO4/c1-2-3-4-12-21-16(19)6-5-7-17(20)22-13-14-8-10-15(18)11-9-14/h8-11H,2-7,12-13H2,1H3
InChIKeySBDVRDKJPWAYEK-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-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727911
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708476
4-O-[2-(4-bromophenyl)ethyl] 1-O-tetradecyl butanedioate
CID 91727945
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
4-O-benzyl 1-O-octyl butanedioate
CID 528266
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate
CID 91708662
1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
CID 91703762
5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate
CID 91708974
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate
CID 91732980

Frequently Asked Questions

What is the IUPAC name of 5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate?
The IUPAC name of 5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate (CID 91708472) is 5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate.
What is the SMILES notation for 5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate?
The canonical SMILES for 5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate is CCCCCOC(=O)CCCC(=O)OCc1ccc(Br)cc1.
What is the InChIKey of 5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate?
The InChIKey is SBDVRDKJPWAYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO4/c1-2-3-4-12-21-16(19)6-5-7-17(20)22-13-14-8-10-15(18)11-9-14/h8-11H,2-7,12-13H2,1H3.
What are the key properties of 5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate?
5-O-[(4-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-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate is sourced from PubChem (CID 91708472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).