methyl 12-chloroicosanoate

C21H41ClO2 — CID 100938376

IUPACmethyl 12-chloroicosanoate
SMILESCCCCCCCCC(Cl)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C21H41ClO2/c1-3-4-5-6-11-14-17-20(22)18-15-12-9-7-8-10-13-16-19-21(23)24-2/h20H,3-19H2,1-2H3
InChIKeyYMEMLPLKJKEXSX-UHFFFAOYSA-N
MW361.01 g/mol
LogP7.42
Rot. Bonds18

About methyl 12-chloroicosanoate

methyl 12-chloroicosanoate (PubChem CID 100938376) has the molecular formula C21H41ClO2 and a molecular weight of 361.01 g/mol. Its IUPAC name is methyl 12-chloroicosanoate.

Molecular Properties

Compound Namemethyl 12-chloroicosanoate
PubChem CID100938376
Molecular FormulaC21H41ClO2
Molecular Weight361.01 g/mol
Exact Mass360.28
IUPAC Namemethyl 12-chloroicosanoate
SMILESCCCCCCCCC(Cl)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C21H41ClO2/c1-3-4-5-6-11-14-17-20(22)18-15-12-9-7-8-10-13-16-19-21(23)24-2/h20H,3-19H2,1-2H3
InChIKeyYMEMLPLKJKEXSX-UHFFFAOYSA-N
XLogP7.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.01
LogP ≤ 57.42
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 13-chlorooctadecanoate
CID 13234952
methyl 11-chlorohexadecanoate
CID 13234969
methyl 11-chloropentadecanoate
CID 86008210
methyl 7,8-dichlorohexadecanoate
CID 14550263
methyl 9-chloroundecanoate
CID 12772138
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 7,11-dichlorododecanoate
CID 101278235
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159

Frequently Asked Questions

What is the IUPAC name of methyl 12-chloroicosanoate?
The IUPAC name of methyl 12-chloroicosanoate (CID 100938376) is methyl 12-chloroicosanoate.
What is the SMILES notation for methyl 12-chloroicosanoate?
The canonical SMILES for methyl 12-chloroicosanoate is CCCCCCCCC(Cl)CCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 12-chloroicosanoate?
The InChIKey is YMEMLPLKJKEXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41ClO2/c1-3-4-5-6-11-14-17-20(22)18-15-12-9-7-8-10-13-16-19-21(23)24-2/h20H,3-19H2,1-2H3.
What are the key properties of methyl 12-chloroicosanoate?
methyl 12-chloroicosanoate has a molecular weight of 361.01 g/mol, XLogP of 7.42, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-chloroicosanoate is sourced from PubChem (CID 100938376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).