methyl 7,11-dichlorododecanoate

C13H24Cl2O2 — CID 101278235

IUPACmethyl 7,11-dichlorododecanoate
SMILESCOC(=O)CCCCCC(Cl)CCCC(C)Cl
InChIInChI=1S/C13H24Cl2O2/c1-11(14)7-6-9-12(15)8-4-3-5-10-13(16)17-2/h11-12H,3-10H2,1-2H3
InChIKeyVODCNCKRNMCALT-UHFFFAOYSA-N
MW283.24 g/mol
LogP4.51
Rot. Bonds10

About methyl 7,11-dichlorododecanoate

methyl 7,11-dichlorododecanoate (PubChem CID 101278235) has the molecular formula C13H24Cl2O2 and a molecular weight of 283.24 g/mol. Its IUPAC name is methyl 7,11-dichlorododecanoate.

Molecular Properties

Compound Namemethyl 7,11-dichlorododecanoate
PubChem CID101278235
Molecular FormulaC13H24Cl2O2
Molecular Weight283.24 g/mol
Exact Mass282.12
IUPAC Namemethyl 7,11-dichlorododecanoate
SMILESCOC(=O)CCCCCC(Cl)CCCC(C)Cl
InChIInChI=1S/C13H24Cl2O2/c1-11(14)7-6-9-12(15)8-4-3-5-10-13(16)17-2/h11-12H,3-10H2,1-2H3
InChIKeyVODCNCKRNMCALT-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

methyl 4,11-dichlorododecanoate
CID 101278214
methyl 6-chloroheptanoate
CID 11423919
methyl 11-chloropentadecanoate
CID 86008210
methyl 11-chlorohexadecanoate
CID 13234969
methyl 13-chlorooctadecanoate
CID 13234952
methyl 12-chloroicosanoate
CID 100938376
methyl 9-chloroundecanoate
CID 12772138
methyl 21-methyldocosanoate
CID 14178788
dimethyl 2-methylnonanedioate
CID 560319
methyl 14-hydroxypentadecanoate
CID 13111893
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 9-hydroxydecanoate
CID 530430

Frequently Asked Questions

What is the IUPAC name of methyl 7,11-dichlorododecanoate?
The IUPAC name of methyl 7,11-dichlorododecanoate (CID 101278235) is methyl 7,11-dichlorododecanoate.
What is the SMILES notation for methyl 7,11-dichlorododecanoate?
The canonical SMILES for methyl 7,11-dichlorododecanoate is COC(=O)CCCCCC(Cl)CCCC(C)Cl.
What is the InChIKey of methyl 7,11-dichlorododecanoate?
The InChIKey is VODCNCKRNMCALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24Cl2O2/c1-11(14)7-6-9-12(15)8-4-3-5-10-13(16)17-2/h11-12H,3-10H2,1-2H3.
What are the key properties of methyl 7,11-dichlorododecanoate?
methyl 7,11-dichlorododecanoate has a molecular weight of 283.24 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,11-dichlorododecanoate is sourced from PubChem (CID 101278235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).