4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate

C18H25BrO4 — CID 91701571

IUPAC4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C18H25BrO4/c1-3-5-6-14(4-2)13-22-17(20)11-12-18(21)23-16-9-7-15(19)8-10-16/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyLIEVOWQISGNIGJ-UHFFFAOYSA-N
MW385.30 g/mol
LogP4.89
Rot. Bonds10

About 4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate

4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate (PubChem CID 91701571) has the molecular formula C18H25BrO4 and a molecular weight of 385.30 g/mol. Its IUPAC name is 4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate.

Molecular Properties

Compound Name4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate
PubChem CID91701571
Molecular FormulaC18H25BrO4
Molecular Weight385.30 g/mol
Exact Mass384.09
IUPAC Name4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C18H25BrO4/c1-3-5-6-14(4-2)13-22-17(20)11-12-18(21)23-16-9-7-15(19)8-10-16/h7-10,14H,3-6,11-13H2,1-2H3
InChIKeyLIEVOWQISGNIGJ-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 54.89
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

5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706056
5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706049
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
4-O-(4-bromophenyl) 1-O-propyl butanedioate
CID 91702581
10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729127
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469950
5-O-(4-bromophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709047
2-ethylhexyl 4-methylpentanoate
CID 134988368
[(2R)-2-ethylhexyl] 3-sulfanylpropanoate
CID 76958586
1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate
CID 141478579

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate?
The IUPAC name of 4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate (CID 91701571) is 4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate.
What is the SMILES notation for 4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate?
The canonical SMILES for 4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate is CCCCC(CC)COC(=O)CCC(=O)Oc1ccc(Br)cc1.
What is the InChIKey of 4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate?
The InChIKey is LIEVOWQISGNIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO4/c1-3-5-6-14(4-2)13-22-17(20)11-12-18(21)23-16-9-7-15(19)8-10-16/h7-10,14H,3-6,11-13H2,1-2H3.
What are the key properties of 4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate?
4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate has a molecular weight of 385.30 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate is sourced from PubChem (CID 91701571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).