methyl 11-chloropentadecanoate

C16H31ClO2 — CID 86008210

IUPACmethyl 11-chloropentadecanoate
SMILESCCCCC(Cl)CCCCCCCCCC(=O)OC
InChIInChI=1S/C16H31ClO2/c1-3-4-12-15(17)13-10-8-6-5-7-9-11-14-16(18)19-2/h15H,3-14H2,1-2H3
InChIKeyYCXUXGRDLSAVHU-UHFFFAOYSA-N
MW290.88 g/mol
LogP5.47
Rot. Bonds13

About methyl 11-chloropentadecanoate

methyl 11-chloropentadecanoate (PubChem CID 86008210) has the molecular formula C16H31ClO2 and a molecular weight of 290.88 g/mol. Its IUPAC name is methyl 11-chloropentadecanoate.

Molecular Properties

Compound Namemethyl 11-chloropentadecanoate
PubChem CID86008210
Molecular FormulaC16H31ClO2
Molecular Weight290.88 g/mol
Exact Mass290.20
IUPAC Namemethyl 11-chloropentadecanoate
SMILESCCCCC(Cl)CCCCCCCCCC(=O)OC
InChIInChI=1S/C16H31ClO2/c1-3-4-12-15(17)13-10-8-6-5-7-9-11-14-16(18)19-2/h15H,3-14H2,1-2H3
InChIKeyYCXUXGRDLSAVHU-UHFFFAOYSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.88
LogP ≤ 55.47
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 12-chloroicosanoate
CID 100938376
methyl 11-chlorohexadecanoate
CID 13234969
methyl 9-chloroundecanoate
CID 12772138
methyl 7,8-dichlorohexadecanoate
CID 14550263
methyl 7,11-dichlorododecanoate
CID 101278235
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817

Frequently Asked Questions

What is the IUPAC name of methyl 11-chloropentadecanoate?
The IUPAC name of methyl 11-chloropentadecanoate (CID 86008210) is methyl 11-chloropentadecanoate.
What is the SMILES notation for methyl 11-chloropentadecanoate?
The canonical SMILES for methyl 11-chloropentadecanoate is CCCCC(Cl)CCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 11-chloropentadecanoate?
The InChIKey is YCXUXGRDLSAVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClO2/c1-3-4-12-15(17)13-10-8-6-5-7-9-11-14-16(18)19-2/h15H,3-14H2,1-2H3.
What are the key properties of methyl 11-chloropentadecanoate?
methyl 11-chloropentadecanoate has a molecular weight of 290.88 g/mol, XLogP of 5.47, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-chloropentadecanoate is sourced from PubChem (CID 86008210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).