(2-chloro-2-oxoethyl) octadecanoate;2-octadecanoyloxyacetic acid

C40H75ClO7 — CID 159608143

IUPAC(2-chloro-2-oxoethyl) octadecanoate;2-octadecanoyloxyacetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(=O)Cl.CCCCCCCCCCCCCCCCCC(=O)OCC(=O)O
InChIInChI=1S/C20H37ClO3.C20H38O4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)24-18-19(21)22/h2-18H2,1H3;2-18H2,1H3,(H,21,22)
InChIKeyMMIJZPDZUVWEDQ-UHFFFAOYSA-N
MW703.49 g/mol
LogP12.43
Rot. Bonds36

About (2-chloro-2-oxoethyl) octadecanoate;2-octadecanoyloxyacetic acid

(2-chloro-2-oxoethyl) octadecanoate;2-octadecanoyloxyacetic acid (PubChem CID 159608143) has the molecular formula C40H75ClO7 and a molecular weight of 703.49 g/mol. Its IUPAC name is (2-chloro-2-oxoethyl) octadecanoate;2-octadecanoyloxyacetic acid.

Molecular Properties

Compound Name(2-chloro-2-oxoethyl) octadecanoate;2-octadecanoyloxyacetic acid
PubChem CID159608143
Molecular FormulaC40H75ClO7
Molecular Weight703.49 g/mol
Exact Mass702.52
IUPAC Name(2-chloro-2-oxoethyl) octadecanoate;2-octadecanoyloxyacetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(=O)Cl.CCCCCCCCCCCCCCCCCC(=O)OCC(=O)O
InChIInChI=1S/C20H37ClO3.C20H38O4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)24-18-19(21)22/h2-18H2,1H3;2-18H2,1H3,(H,21,22)
InChIKeyMMIJZPDZUVWEDQ-UHFFFAOYSA-N
XLogP12.43
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.49
LogP ≤ 512.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-nonanoyloxyacetic acid
CID 19734907
2-undecanoyloxyacetic acid
CID 88767061
2-tetracosanoyloxyacetic acid
CID 88765616
(3-heptanoyloxy-2-oxopropyl) heptanoate
CID 134318597
(2-chlorooxy-2-oxoethyl) octadecanoate
CID 174708264
2-hydroxyacetic acid;2-octanoyloxyethaneperoxoic acid
CID 162035177
ethyl octanoate;octanoic acid
CID 18625122
chloromethyl hexadecanoate
CID 13014287
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of (2-chloro-2-oxoethyl) octadecanoate;2-octadecanoyloxyacetic acid?
The IUPAC name of (2-chloro-2-oxoethyl) octadecanoate;2-octadecanoyloxyacetic acid (CID 159608143) is (2-chloro-2-oxoethyl) octadecanoate;2-octadecanoyloxyacetic acid.
What is the SMILES notation for (2-chloro-2-oxoethyl) octadecanoate;2-octadecanoyloxyacetic acid?
The canonical SMILES for (2-chloro-2-oxoethyl) octadecanoate;2-octadecanoyloxyacetic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(=O)Cl.CCCCCCCCCCCCCCCCCC(=O)OCC(=O)O.
What is the InChIKey of (2-chloro-2-oxoethyl) octadecanoate;2-octadecanoyloxyacetic acid?
The InChIKey is MMIJZPDZUVWEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37ClO3.C20H38O4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)24-18-19(21)22/h2-18H2,1H3;2-18H2,1H3,(H,21,22).
What are the key properties of (2-chloro-2-oxoethyl) octadecanoate;2-octadecanoyloxyacetic acid?
(2-chloro-2-oxoethyl) octadecanoate;2-octadecanoyloxyacetic acid has a molecular weight of 703.49 g/mol, XLogP of 12.43, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-2-oxoethyl) octadecanoate;2-octadecanoyloxyacetic acid is sourced from PubChem (CID 159608143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).