1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate

C28H45BrO4 — CID 91705868

IUPAC1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C28H45BrO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23-32-26(30)28(5-2,6-3)27(31)33-25-21-19-24(29)20-22-25/h19-22H,4-18,23H2,1-3H3
InChIKeyHSOFLKBTSJNROV-UHFFFAOYSA-N
MW525.57 g/mol
LogP8.80
Rot. Bonds19

About 1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate

1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate (PubChem CID 91705868) has the molecular formula C28H45BrO4 and a molecular weight of 525.57 g/mol. Its IUPAC name is 1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate
PubChem CID91705868
Molecular FormulaC28H45BrO4
Molecular Weight525.57 g/mol
Exact Mass524.25
IUPAC Name1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C28H45BrO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23-32-26(30)28(5-2,6-3)27(31)33-25-21-19-24(29)20-22-25/h19-22H,4-18,23H2,1-3H3
InChIKeyHSOFLKBTSJNROV-UHFFFAOYSA-N
XLogP8.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate
CID 91708492
1-O-(4-cyanophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91705545
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate
CID 91705810
1-O-(3-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705574
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate
CID 91705938
1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706284

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate (CID 91705868) is 1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate is CCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1ccc(Br)cc1.
What is the InChIKey of 1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate?
The InChIKey is HSOFLKBTSJNROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45BrO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-23-32-26(30)28(5-2,6-3)27(31)33-25-21-19-24(29)20-22-25/h19-22H,4-18,23H2,1-3H3.
What are the key properties of 1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate?
1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate has a molecular weight of 525.57 g/mol, XLogP of 8.80, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91705868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).