5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate

C27H43BrO4 — CID 91708468

IUPAC5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1ccccc1Br
InChIInChI=1S/C27H43BrO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-31-26(29)20-17-21-27(30)32-23-24-18-14-15-19-25(24)28/h14-15,18-19H,2-13,16-17,20-23H2,1H3
InChIKeySEVVYKVWGBURQR-UHFFFAOYSA-N
MW511.54 g/mol
LogP8.30
Rot. Bonds20

About 5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate

5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate (PubChem CID 91708468) has the molecular formula C27H43BrO4 and a molecular weight of 511.54 g/mol. Its IUPAC name is 5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate.

Molecular Properties

Compound Name5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
PubChem CID91708468
Molecular FormulaC27H43BrO4
Molecular Weight511.54 g/mol
Exact Mass510.23
IUPAC Name5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1ccccc1Br
InChIInChI=1S/C27H43BrO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-31-26(29)20-17-21-27(30)32-23-24-18-14-15-19-25(24)28/h14-15,18-19H,2-13,16-17,20-23H2,1H3
InChIKeySEVVYKVWGBURQR-UHFFFAOYSA-N
XLogP8.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 58.30
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

1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
CID 91703338
4-O-[2-(2-bromophenyl)ethyl] 1-O-decyl butanedioate
CID 91727956
10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate
CID 91729090
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate
CID 91715717
1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708623
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
5-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-octyl pentanedioate
CID 91708974
10-O-[(2,3-dichlorophenyl)methyl] 1-O-pentyl decanedioate
CID 91728984
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472
4-O-benzyl 1-O-octyl butanedioate
CID 528266
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211

Frequently Asked Questions

What is the IUPAC name of 5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate?
The IUPAC name of 5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate (CID 91708468) is 5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate.
What is the SMILES notation for 5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate?
The canonical SMILES for 5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate is CCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1ccccc1Br.
What is the InChIKey of 5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate?
The InChIKey is SEVVYKVWGBURQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43BrO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-31-26(29)20-17-21-27(30)32-23-24-18-14-15-19-25(24)28/h14-15,18-19H,2-13,16-17,20-23H2,1H3.
What are the key properties of 5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate?
5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate has a molecular weight of 511.54 g/mol, XLogP of 8.30, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate is sourced from PubChem (CID 91708468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).