methyl 11-chlorohexadecanoate

C17H33ClO2 — CID 13234969

IUPACmethyl 11-chlorohexadecanoate
SMILESCCCCCC(Cl)CCCCCCCCCC(=O)OC
InChIInChI=1S/C17H33ClO2/c1-3-4-10-13-16(18)14-11-8-6-5-7-9-12-15-17(19)20-2/h16H,3-15H2,1-2H3
InChIKeyOVMMQIAUGUHAIF-UHFFFAOYSA-N
MW304.90 g/mol
LogP5.86
Rot. Bonds14

About methyl 11-chlorohexadecanoate

methyl 11-chlorohexadecanoate (PubChem CID 13234969) has the molecular formula C17H33ClO2 and a molecular weight of 304.90 g/mol. Its IUPAC name is methyl 11-chlorohexadecanoate.

Molecular Properties

Compound Namemethyl 11-chlorohexadecanoate
PubChem CID13234969
Molecular FormulaC17H33ClO2
Molecular Weight304.90 g/mol
Exact Mass304.22
IUPAC Namemethyl 11-chlorohexadecanoate
SMILESCCCCCC(Cl)CCCCCCCCCC(=O)OC
InChIInChI=1S/C17H33ClO2/c1-3-4-10-13-16(18)14-11-8-6-5-7-9-12-15-17(19)20-2/h16H,3-15H2,1-2H3
InChIKeyOVMMQIAUGUHAIF-UHFFFAOYSA-N
XLogP5.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.90
LogP ≤ 55.86
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-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 (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817

Frequently Asked Questions

What is the IUPAC name of methyl 11-chlorohexadecanoate?
The IUPAC name of methyl 11-chlorohexadecanoate (CID 13234969) is methyl 11-chlorohexadecanoate.
What is the SMILES notation for methyl 11-chlorohexadecanoate?
The canonical SMILES for methyl 11-chlorohexadecanoate is CCCCCC(Cl)CCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 11-chlorohexadecanoate?
The InChIKey is OVMMQIAUGUHAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33ClO2/c1-3-4-10-13-16(18)14-11-8-6-5-7-9-12-15-17(19)20-2/h16H,3-15H2,1-2H3.
What are the key properties of methyl 11-chlorohexadecanoate?
methyl 11-chlorohexadecanoate has a molecular weight of 304.90 g/mol, XLogP of 5.86, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-chlorohexadecanoate is sourced from PubChem (CID 13234969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).