10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate

C20H29BrO4 — CID 91729127

IUPAC10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate
SMILESCC(C)COC(=O)CCCCCCCCC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C20H29BrO4/c1-16(2)15-24-19(22)9-7-5-3-4-6-8-10-20(23)25-18-13-11-17(21)12-14-18/h11-14,16H,3-10,15H2,1-2H3
InChIKeyFOJSGXBBOCGGKL-UHFFFAOYSA-N
MW413.35 g/mol
LogP5.67
Rot. Bonds12

About 10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate

10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate (PubChem CID 91729127) has the molecular formula C20H29BrO4 and a molecular weight of 413.35 g/mol. Its IUPAC name is 10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate.

Molecular Properties

Compound Name10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate
PubChem CID91729127
Molecular FormulaC20H29BrO4
Molecular Weight413.35 g/mol
Exact Mass412.12
IUPAC Name10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate
SMILESCC(C)COC(=O)CCCCCCCCC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C20H29BrO4/c1-16(2)15-24-19(22)9-7-5-3-4-6-8-10-20(23)25-18-13-11-17(21)12-14-18/h11-14,16H,3-10,15H2,1-2H3
InChIKeyFOJSGXBBOCGGKL-UHFFFAOYSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate
CID 91726186
5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709047
1-O-(2-methylpropyl) 10-O-naphthalen-2-yl decanedioate
CID 91718888
1-O-(2-methylpropyl) 7-O-naphthalen-2-yl heptanedioate
CID 91718854
5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706056
1-O-(2-methylpropyl) 4-O-(4-methylsulfanylphenyl) butanedioate
CID 91716758
4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate
CID 91701571
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
(4-bromophenyl) 4-(4-bromophenoxy)butanoate
CID 14661638
1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate
CID 91715646
4-O-(4-bromophenyl) 1-O-propyl butanedioate
CID 91702581
2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423523

Frequently Asked Questions

What is the IUPAC name of 10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate?
The IUPAC name of 10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate (CID 91729127) is 10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate.
What is the SMILES notation for 10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate?
The canonical SMILES for 10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate is CC(C)COC(=O)CCCCCCCCC(=O)Oc1ccc(Br)cc1.
What is the InChIKey of 10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate?
The InChIKey is FOJSGXBBOCGGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrO4/c1-16(2)15-24-19(22)9-7-5-3-4-6-8-10-20(23)25-18-13-11-17(21)12-14-18/h11-14,16H,3-10,15H2,1-2H3.
What are the key properties of 10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate?
10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate has a molecular weight of 413.35 g/mol, XLogP of 5.67, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate is sourced from PubChem (CID 91729127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).