methyl 12-bromododecanoate;methyl 12-iodododecanoate

C26H50BrIO4 — CID 161281247

IUPACmethyl 12-bromododecanoate;methyl 12-iodododecanoate
SMILESCOC(=O)CCCCCCCCCCCBr.COC(=O)CCCCCCCCCCCI
InChIInChI=1S/C13H25BrO2.C13H25IO2/c2*1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h2*2-12H2,1H3
InChIKeyVFCPKKUANPKLJV-UHFFFAOYSA-N
MW633.49 g/mol
LogP8.95
Rot. Bonds22

About methyl 12-bromododecanoate;methyl 12-iodododecanoate

methyl 12-bromododecanoate;methyl 12-iodododecanoate (PubChem CID 161281247) has the molecular formula C26H50BrIO4 and a molecular weight of 633.49 g/mol. Its IUPAC name is methyl 12-bromododecanoate;methyl 12-iodododecanoate.

Molecular Properties

Compound Namemethyl 12-bromododecanoate;methyl 12-iodododecanoate
PubChem CID161281247
Molecular FormulaC26H50BrIO4
Molecular Weight633.49 g/mol
Exact Mass632.19
IUPAC Namemethyl 12-bromododecanoate;methyl 12-iodododecanoate
SMILESCOC(=O)CCCCCCCCCCCBr.COC(=O)CCCCCCCCCCCI
InChIInChI=1S/C13H25BrO2.C13H25IO2/c2*1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h2*2-12H2,1H3
InChIKeyVFCPKKUANPKLJV-UHFFFAOYSA-N
XLogP8.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.49
LogP ≤ 58.95
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 10-iododecanoate
CID 11758755
methyl 20-bromoicosanoate
CID 155895697
methyl 16-iodohexadec-11-enoate
CID 123758185
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
dimethyl 9-oxooctadecanedioate
CID 544455
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
dimethyl hexanedioate;molecular hydrogen
CID 173272620
1-bromo-7-iodoheptane
CID 57289617
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218

Frequently Asked Questions

What is the IUPAC name of methyl 12-bromododecanoate;methyl 12-iodododecanoate?
The IUPAC name of methyl 12-bromododecanoate;methyl 12-iodododecanoate (CID 161281247) is methyl 12-bromododecanoate;methyl 12-iodododecanoate.
What is the SMILES notation for methyl 12-bromododecanoate;methyl 12-iodododecanoate?
The canonical SMILES for methyl 12-bromododecanoate;methyl 12-iodododecanoate is COC(=O)CCCCCCCCCCCBr.COC(=O)CCCCCCCCCCCI.
What is the InChIKey of methyl 12-bromododecanoate;methyl 12-iodododecanoate?
The InChIKey is VFCPKKUANPKLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO2.C13H25IO2/c2*1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h2*2-12H2,1H3.
What are the key properties of methyl 12-bromododecanoate;methyl 12-iodododecanoate?
methyl 12-bromododecanoate;methyl 12-iodododecanoate has a molecular weight of 633.49 g/mol, XLogP of 8.95, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-bromododecanoate;methyl 12-iodododecanoate is sourced from PubChem (CID 161281247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).