methyl 13-chlorooctadecanoate

C19H37ClO2 — CID 13234952

IUPACmethyl 13-chlorooctadecanoate
SMILESCCCCCC(Cl)CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C19H37ClO2/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h18H,3-17H2,1-2H3
InChIKeyINHPOYBQHKUWGJ-UHFFFAOYSA-N
MW332.96 g/mol
LogP6.64
Rot. Bonds16

About methyl 13-chlorooctadecanoate

methyl 13-chlorooctadecanoate (PubChem CID 13234952) has the molecular formula C19H37ClO2 and a molecular weight of 332.96 g/mol. Its IUPAC name is methyl 13-chlorooctadecanoate.

Molecular Properties

Compound Namemethyl 13-chlorooctadecanoate
PubChem CID13234952
Molecular FormulaC19H37ClO2
Molecular Weight332.96 g/mol
Exact Mass332.25
IUPAC Namemethyl 13-chlorooctadecanoate
SMILESCCCCCC(Cl)CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C19H37ClO2/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h18H,3-17H2,1-2H3
InChIKeyINHPOYBQHKUWGJ-UHFFFAOYSA-N
XLogP6.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.96
LogP ≤ 56.64
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 12-chloroicosanoate
CID 100938376
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 (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817

Frequently Asked Questions

What is the IUPAC name of methyl 13-chlorooctadecanoate?
The IUPAC name of methyl 13-chlorooctadecanoate (CID 13234952) is methyl 13-chlorooctadecanoate.
What is the SMILES notation for methyl 13-chlorooctadecanoate?
The canonical SMILES for methyl 13-chlorooctadecanoate is CCCCCC(Cl)CCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 13-chlorooctadecanoate?
The InChIKey is INHPOYBQHKUWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37ClO2/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h18H,3-17H2,1-2H3.
What are the key properties of methyl 13-chlorooctadecanoate?
methyl 13-chlorooctadecanoate has a molecular weight of 332.96 g/mol, XLogP of 6.64, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-chlorooctadecanoate is sourced from PubChem (CID 13234952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).