methyl 9-chloroundecanoate

C12H23ClO2 — CID 12772138

IUPACmethyl 9-chloroundecanoate
SMILESCCC(Cl)CCCCCCCC(=O)OC
InChIInChI=1S/C12H23ClO2/c1-3-11(13)9-7-5-4-6-8-10-12(14)15-2/h11H,3-10H2,1-2H3
InChIKeyXVENZGOVOKEJFD-UHFFFAOYSA-N
MW234.77 g/mol
LogP3.91
Rot. Bonds9

About methyl 9-chloroundecanoate

methyl 9-chloroundecanoate (PubChem CID 12772138) has the molecular formula C12H23ClO2 and a molecular weight of 234.77 g/mol. Its IUPAC name is methyl 9-chloroundecanoate.

Molecular Properties

Compound Namemethyl 9-chloroundecanoate
PubChem CID12772138
Molecular FormulaC12H23ClO2
Molecular Weight234.77 g/mol
Exact Mass234.14
IUPAC Namemethyl 9-chloroundecanoate
SMILESCCC(Cl)CCCCCCCC(=O)OC
InChIInChI=1S/C12H23ClO2/c1-3-11(13)9-7-5-4-6-8-10-12(14)15-2/h11H,3-10H2,1-2H3
InChIKeyXVENZGOVOKEJFD-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.77
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of methyl 9-chloroundecanoate?
The IUPAC name of methyl 9-chloroundecanoate (CID 12772138) is methyl 9-chloroundecanoate.
What is the SMILES notation for methyl 9-chloroundecanoate?
The canonical SMILES for methyl 9-chloroundecanoate is CCC(Cl)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 9-chloroundecanoate?
The InChIKey is XVENZGOVOKEJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO2/c1-3-11(13)9-7-5-4-6-8-10-12(14)15-2/h11H,3-10H2,1-2H3.
What are the key properties of methyl 9-chloroundecanoate?
methyl 9-chloroundecanoate has a molecular weight of 234.77 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-chloroundecanoate is sourced from PubChem (CID 12772138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).