methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate

C40H80BrNO5 — CID 130236666

IUPACmethyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate
SMILESCCCCCCCCCCCCN(CCO)CCCCCCCCCCCC(=O)OC.COC(=O)CCCCCCCCCCCBr
InChIInChI=1S/C27H55NO3.C13H25BrO2/c1-3-4-5-6-7-8-11-14-17-20-23-28(25-26-29)24-21-18-15-12-9-10-13-16-19-22-27(30)31-2;1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h29H,3-26H2,1-2H3;2-12H2,1H3
InChIKeySFOFVUKPVOFKPG-UHFFFAOYSA-N
MW734.99 g/mol
LogP11.73
Rot. Bonds36

About methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate

methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate (PubChem CID 130236666) has the molecular formula C40H80BrNO5 and a molecular weight of 734.99 g/mol. Its IUPAC name is methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate.

Molecular Properties

Compound Namemethyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate
PubChem CID130236666
Molecular FormulaC40H80BrNO5
Molecular Weight734.99 g/mol
Exact Mass733.52
IUPAC Namemethyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate
SMILESCCCCCCCCCCCCN(CCO)CCCCCCCCCCCC(=O)OC.COC(=O)CCCCCCCCCCCBr
InChIInChI=1S/C27H55NO3.C13H25BrO2/c1-3-4-5-6-7-8-11-14-17-20-23-28(25-26-29)24-21-18-15-12-9-10-13-16-19-22-27(30)31-2;1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h29H,3-26H2,1-2H3;2-12H2,1H3
InChIKeySFOFVUKPVOFKPG-UHFFFAOYSA-N
XLogP11.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.99
LogP ≤ 511.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 163381111
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CID 89208280
methyl tetradecanoate
CID 89052795
methyl heptadecanoate
CID 15609
methyl octadecanoate;methyl octanoate
CID 157178883
ethane;methyl hexanoate
CID 159004993
methyl heptanoate
CID 7826
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CID 155895697
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CID 166923357

Frequently Asked Questions

What is the IUPAC name of methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate?
The IUPAC name of methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate (CID 130236666) is methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate.
What is the SMILES notation for methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate?
The canonical SMILES for methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate is CCCCCCCCCCCCN(CCO)CCCCCCCCCCCC(=O)OC.COC(=O)CCCCCCCCCCCBr.
What is the InChIKey of methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate?
The InChIKey is SFOFVUKPVOFKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO3.C13H25BrO2/c1-3-4-5-6-7-8-11-14-17-20-23-28(25-26-29)24-21-18-15-12-9-10-13-16-19-22-27(30)31-2;1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h29H,3-26H2,1-2H3;2-12H2,1H3.
What are the key properties of methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate?
methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate has a molecular weight of 734.99 g/mol, XLogP of 11.73, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate is sourced from PubChem (CID 130236666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).