5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate

C19H27BrO4 — CID 91706056

IUPAC5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C19H27BrO4/c1-3-5-7-15(4-2)14-23-18(21)8-6-9-19(22)24-17-12-10-16(20)11-13-17/h10-13,15H,3-9,14H2,1-2H3
InChIKeyFULUOHQFIBPIQK-UHFFFAOYSA-N
MW399.33 g/mol
LogP5.28
Rot. Bonds11

About 5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate

5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate (PubChem CID 91706056) has the molecular formula C19H27BrO4 and a molecular weight of 399.33 g/mol. Its IUPAC name is 5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate.

Molecular Properties

Compound Name5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate
PubChem CID91706056
Molecular FormulaC19H27BrO4
Molecular Weight399.33 g/mol
Exact Mass398.11
IUPAC Name5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C19H27BrO4/c1-3-5-7-15(4-2)14-23-18(21)8-6-9-19(22)24-17-12-10-16(20)11-13-17/h10-13,15H,3-9,14H2,1-2H3
InChIKeyFULUOHQFIBPIQK-UHFFFAOYSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.33
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate
CID 91701571
5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706049
5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709047
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729127
2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469950
5-O-(2,5-dichlorophenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706197
1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate
CID 141478579
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate
CID 18339168
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746

Frequently Asked Questions

What is the IUPAC name of 5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate?
The IUPAC name of 5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate (CID 91706056) is 5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate.
What is the SMILES notation for 5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate?
The canonical SMILES for 5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate is CCCCC(CC)COC(=O)CCCC(=O)Oc1ccc(Br)cc1.
What is the InChIKey of 5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate?
The InChIKey is FULUOHQFIBPIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrO4/c1-3-5-7-15(4-2)14-23-18(21)8-6-9-19(22)24-17-12-10-16(20)11-13-17/h10-13,15H,3-9,14H2,1-2H3.
What are the key properties of 5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate?
5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate has a molecular weight of 399.33 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate is sourced from PubChem (CID 91706056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).