methyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate

C21H41ClO4 — CID 71426133

IUPACmethyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate
SMILESCCCCCCCCC(Cl)C(CCCCCCCC(=O)OC)OCCO
InChIInChI=1S/C21H41ClO4/c1-3-4-5-6-8-11-14-19(22)20(26-18-17-23)15-12-9-7-10-13-16-21(24)25-2/h19-20,23H,3-18H2,1-2H3
InChIKeyLJCKCMZNDQYHQA-UHFFFAOYSA-N
MW393.01 g/mol
LogP5.63
Rot. Bonds19

About methyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate

methyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate (PubChem CID 71426133) has the molecular formula C21H41ClO4 and a molecular weight of 393.01 g/mol. Its IUPAC name is methyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate.

Molecular Properties

Compound Namemethyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate
PubChem CID71426133
Molecular FormulaC21H41ClO4
Molecular Weight393.01 g/mol
Exact Mass392.27
IUPAC Namemethyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate
SMILESCCCCCCCCC(Cl)C(CCCCCCCC(=O)OC)OCCO
InChIInChI=1S/C21H41ClO4/c1-3-4-5-6-8-11-14-19(22)20(26-18-17-23)15-12-9-7-10-13-16-21(24)25-2/h19-20,23H,3-18H2,1-2H3
InChIKeyLJCKCMZNDQYHQA-UHFFFAOYSA-N
XLogP5.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.01
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7,8-dichlorohexadecanoate
CID 14550263
methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate
CID 166581998
methyl 13-chlorooctadecanoate
CID 13234952
methyl 12-chloroicosanoate
CID 100938376
methyl 11-chlorohexadecanoate
CID 13234969
ethyl 10-hydroxy-9-(2-hydroxyethoxy)octadecanoate
CID 166582102
methyl 11-chloropentadecanoate
CID 86008210
methyl 8-[3-hydroxy-5-[1-(2-hydroxyethoxy)hexyl]oxolan-2-yl]octanoate
CID 100958319
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883

Frequently Asked Questions

What is the IUPAC name of methyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate?
The IUPAC name of methyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate (CID 71426133) is methyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate.
What is the SMILES notation for methyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate?
The canonical SMILES for methyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate is CCCCCCCCC(Cl)C(CCCCCCCC(=O)OC)OCCO.
What is the InChIKey of methyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate?
The InChIKey is LJCKCMZNDQYHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41ClO4/c1-3-4-5-6-8-11-14-19(22)20(26-18-17-23)15-12-9-7-10-13-16-21(24)25-2/h19-20,23H,3-18H2,1-2H3.
What are the key properties of methyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate?
methyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate has a molecular weight of 393.01 g/mol, XLogP of 5.63, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-chloro-9-(2-hydroxyethoxy)octadecanoate is sourced from PubChem (CID 71426133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).