dioctyl 2-(6-bromohexyl)propanedioate

C25H47BrO4 — CID 171795814

IUPACdioctyl 2-(6-bromohexyl)propanedioate
SMILESCCCCCCCCOC(=O)C(CCCCCCBr)C(=O)OCCCCCCCC
InChIInChI=1S/C25H47BrO4/c1-3-5-7-9-13-17-21-29-24(27)23(19-15-11-12-16-20-26)25(28)30-22-18-14-10-8-6-4-2/h23H,3-22H2,1-2H3
InChIKeyQIQHOBDMWNZMQM-UHFFFAOYSA-N
MW491.55 g/mol
LogP7.76
Rot. Bonds22

About dioctyl 2-(6-bromohexyl)propanedioate

dioctyl 2-(6-bromohexyl)propanedioate (PubChem CID 171795814) has the molecular formula C25H47BrO4 and a molecular weight of 491.55 g/mol. Its IUPAC name is dioctyl 2-(6-bromohexyl)propanedioate.

Molecular Properties

Compound Namedioctyl 2-(6-bromohexyl)propanedioate
PubChem CID171795814
Molecular FormulaC25H47BrO4
Molecular Weight491.55 g/mol
Exact Mass490.27
IUPAC Namedioctyl 2-(6-bromohexyl)propanedioate
SMILESCCCCCCCCOC(=O)C(CCCCCCBr)C(=O)OCCCCCCCC
InChIInChI=1S/C25H47BrO4/c1-3-5-7-9-13-17-21-29-24(27)23(19-15-11-12-16-20-26)25(28)30-22-18-14-10-8-6-4-2/h23H,3-22H2,1-2H3
InChIKeyQIQHOBDMWNZMQM-UHFFFAOYSA-N
XLogP7.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
diicosyl 2-icosylpropanedioate
CID 139968248
5-bromopentyl 2-octyldecanoate
CID 172946114
diethyl 2-(8-bromooctyl)propanedioate
CID 12709136
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983
6-bromohexyl undecyl carbonate
CID 163210907
4-bromobutyl 2-hexyldecyl carbonate
CID 171061828
ethyl 2-acetyl-8-bromooctanoate
CID 21429321
heptyl 2-hexadecyl-3,4-dioxoicosanoate
CID 141366854
nonyl 7-bromoheptanoate
CID 167312747
octyl 2-bromododecanoate
CID 146451299

Frequently Asked Questions

What is the IUPAC name of dioctyl 2-(6-bromohexyl)propanedioate?
The IUPAC name of dioctyl 2-(6-bromohexyl)propanedioate (CID 171795814) is dioctyl 2-(6-bromohexyl)propanedioate.
What is the SMILES notation for dioctyl 2-(6-bromohexyl)propanedioate?
The canonical SMILES for dioctyl 2-(6-bromohexyl)propanedioate is CCCCCCCCOC(=O)C(CCCCCCBr)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 2-(6-bromohexyl)propanedioate?
The InChIKey is QIQHOBDMWNZMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47BrO4/c1-3-5-7-9-13-17-21-29-24(27)23(19-15-11-12-16-20-26)25(28)30-22-18-14-10-8-6-4-2/h23H,3-22H2,1-2H3.
What are the key properties of dioctyl 2-(6-bromohexyl)propanedioate?
dioctyl 2-(6-bromohexyl)propanedioate has a molecular weight of 491.55 g/mol, XLogP of 7.76, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-(6-bromohexyl)propanedioate is sourced from PubChem (CID 171795814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).