methyl 7,8-dichlorohexadecanoate

C17H32Cl2O2 — CID 14550263

IUPACmethyl 7,8-dichlorohexadecanoate
SMILESCCCCCCCCC(Cl)C(Cl)CCCCCC(=O)OC
InChIInChI=1S/C17H32Cl2O2/c1-3-4-5-6-7-9-12-15(18)16(19)13-10-8-11-14-17(20)21-2/h15-16H,3-14H2,1-2H3
InChIKeyBHMHTLPUWJUHNH-UHFFFAOYSA-N
MW339.35 g/mol
LogP6.08
Rot. Bonds14

About methyl 7,8-dichlorohexadecanoate

methyl 7,8-dichlorohexadecanoate (PubChem CID 14550263) has the molecular formula C17H32Cl2O2 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl 7,8-dichlorohexadecanoate.

Molecular Properties

Compound Namemethyl 7,8-dichlorohexadecanoate
PubChem CID14550263
Molecular FormulaC17H32Cl2O2
Molecular Weight339.35 g/mol
Exact Mass338.18
IUPAC Namemethyl 7,8-dichlorohexadecanoate
SMILESCCCCCCCCC(Cl)C(Cl)CCCCCC(=O)OC
InChIInChI=1S/C17H32Cl2O2/c1-3-4-5-6-7-9-12-15(18)16(19)13-10-8-11-14-17(20)21-2/h15-16H,3-14H2,1-2H3
InChIKeyBHMHTLPUWJUHNH-UHFFFAOYSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.35
LogP ≤ 56.08
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
dimethyl 6,7,9,10-tetrachlorooctadecanedioate
CID 91752995
methyl 11-chloropentadecanoate
CID 86008210
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl tetradecanoate
CID 89052795
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 17-methyltetracosanoate
CID 91697154

Frequently Asked Questions

What is the IUPAC name of methyl 7,8-dichlorohexadecanoate?
The IUPAC name of methyl 7,8-dichlorohexadecanoate (CID 14550263) is methyl 7,8-dichlorohexadecanoate.
What is the SMILES notation for methyl 7,8-dichlorohexadecanoate?
The canonical SMILES for methyl 7,8-dichlorohexadecanoate is CCCCCCCCC(Cl)C(Cl)CCCCCC(=O)OC.
What is the InChIKey of methyl 7,8-dichlorohexadecanoate?
The InChIKey is BHMHTLPUWJUHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32Cl2O2/c1-3-4-5-6-7-9-12-15(18)16(19)13-10-8-11-14-17(20)21-2/h15-16H,3-14H2,1-2H3.
What are the key properties of methyl 7,8-dichlorohexadecanoate?
methyl 7,8-dichlorohexadecanoate has a molecular weight of 339.35 g/mol, XLogP of 6.08, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,8-dichlorohexadecanoate is sourced from PubChem (CID 14550263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).