(2-chlorooxy-2-oxoethyl) octadecanoate

C20H37ClO4 — CID 174708264

IUPAC(2-chlorooxy-2-oxoethyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCl
InChIInChI=1S/C20H37ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)24-18-20(23)25-21/h2-18H2,1H3
InChIKeyIMTCWHBWCKUSPA-UHFFFAOYSA-N
MW376.97 g/mol
LogP6.49
Rot. Bonds18

About (2-chlorooxy-2-oxoethyl) octadecanoate

(2-chlorooxy-2-oxoethyl) octadecanoate (PubChem CID 174708264) has the molecular formula C20H37ClO4 and a molecular weight of 376.97 g/mol. Its IUPAC name is (2-chlorooxy-2-oxoethyl) octadecanoate.

Molecular Properties

Compound Name(2-chlorooxy-2-oxoethyl) octadecanoate
PubChem CID174708264
Molecular FormulaC20H37ClO4
Molecular Weight376.97 g/mol
Exact Mass376.24
IUPAC Name(2-chlorooxy-2-oxoethyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCl
InChIInChI=1S/C20H37ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)24-18-20(23)25-21/h2-18H2,1H3
InChIKeyIMTCWHBWCKUSPA-UHFFFAOYSA-N
XLogP6.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.97
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-heptanoyloxy-2-oxopropyl) heptanoate
CID 134318597
(2-hexadecoxy-2-oxoethyl) hexanoate
CID 146318627
2-nonanoyloxyacetic acid
CID 19734907
2-undecanoyloxyacetic acid
CID 88767061
2-tetracosanoyloxyacetic acid
CID 88765616
chloromethyl hexadecanoate
CID 13014287
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
CID 87572227
CID 87572227
2-henicosanoyloxyethyl henicosanoate
CID 54483902
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of (2-chlorooxy-2-oxoethyl) octadecanoate?
The IUPAC name of (2-chlorooxy-2-oxoethyl) octadecanoate (CID 174708264) is (2-chlorooxy-2-oxoethyl) octadecanoate.
What is the SMILES notation for (2-chlorooxy-2-oxoethyl) octadecanoate?
The canonical SMILES for (2-chlorooxy-2-oxoethyl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCl.
What is the InChIKey of (2-chlorooxy-2-oxoethyl) octadecanoate?
The InChIKey is IMTCWHBWCKUSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)24-18-20(23)25-21/h2-18H2,1H3.
What are the key properties of (2-chlorooxy-2-oxoethyl) octadecanoate?
(2-chlorooxy-2-oxoethyl) octadecanoate has a molecular weight of 376.97 g/mol, XLogP of 6.49, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorooxy-2-oxoethyl) octadecanoate is sourced from PubChem (CID 174708264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).