methyl 9-(2-chloroacetyl)oxynonanoate

C12H21ClO4 — CID 161447309

IUPACmethyl 9-(2-chloroacetyl)oxynonanoate
SMILESCOC(=O)CCCCCCCCOC(=O)CCl
InChIInChI=1S/C12H21ClO4/c1-16-11(14)8-6-4-2-3-5-7-9-17-12(15)10-13/h2-10H2,1H3
InChIKeyQSKHLHUOYTUYDW-UHFFFAOYSA-N
MW264.75 g/mol
LogP2.67
Rot. Bonds10

About methyl 9-(2-chloroacetyl)oxynonanoate

methyl 9-(2-chloroacetyl)oxynonanoate (PubChem CID 161447309) has the molecular formula C12H21ClO4 and a molecular weight of 264.75 g/mol. Its IUPAC name is methyl 9-(2-chloroacetyl)oxynonanoate.

Molecular Properties

Compound Namemethyl 9-(2-chloroacetyl)oxynonanoate
PubChem CID161447309
Molecular FormulaC12H21ClO4
Molecular Weight264.75 g/mol
Exact Mass264.11
IUPAC Namemethyl 9-(2-chloroacetyl)oxynonanoate
SMILESCOC(=O)CCCCCCCCOC(=O)CCl
InChIInChI=1S/C12H21ClO4/c1-16-11(14)8-6-4-2-3-5-7-9-17-12(15)10-13/h2-10H2,1H3
InChIKeyQSKHLHUOYTUYDW-UHFFFAOYSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 52.67
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'}

Analyze methyl 9-(2-chloroacetyl)oxynonanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-methyl 6-O-octadecyl hexanedioate
CID 91718016
methyl 18-carbamoyloxyoctadecanoate
CID 126739375
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
10-O-butyl 1-O-methyl decanedioate
CID 22057000
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
methyl 7-chloroheptanoate
CID 529989
4-(methylamino)butyl 2-chloroacetate
CID 161447305
methyl 6-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]hexanoate
CID 164593219
sodium;dodecyl 2-chloroacetate;hydride
CID 175130022
methyl octanoate;octyl acetate
CID 158070409

Frequently Asked Questions

What is the IUPAC name of methyl 9-(2-chloroacetyl)oxynonanoate?
The IUPAC name of methyl 9-(2-chloroacetyl)oxynonanoate (CID 161447309) is methyl 9-(2-chloroacetyl)oxynonanoate.
What is the SMILES notation for methyl 9-(2-chloroacetyl)oxynonanoate?
The canonical SMILES for methyl 9-(2-chloroacetyl)oxynonanoate is COC(=O)CCCCCCCCOC(=O)CCl.
What is the InChIKey of methyl 9-(2-chloroacetyl)oxynonanoate?
The InChIKey is QSKHLHUOYTUYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO4/c1-16-11(14)8-6-4-2-3-5-7-9-17-12(15)10-13/h2-10H2,1H3.
What are the key properties of methyl 9-(2-chloroacetyl)oxynonanoate?
methyl 9-(2-chloroacetyl)oxynonanoate has a molecular weight of 264.75 g/mol, XLogP of 2.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(2-chloroacetyl)oxynonanoate is sourced from PubChem (CID 161447309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).