octadecyl 3-chloro-2-methyl-3-oxopropanoate

C22H41ClO3 — CID 88619746

IUPACoctadecyl 3-chloro-2-methyl-3-oxopropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)C(=O)Cl
InChIInChI=1S/C22H41ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-22(25)20(2)21(23)24/h20H,3-19H2,1-2H3
InChIKeyYRKUJGKJUMBOOI-UHFFFAOYSA-N
MW389.02 g/mol
LogP7.19
Rot. Bonds19

About octadecyl 3-chloro-2-methyl-3-oxopropanoate

octadecyl 3-chloro-2-methyl-3-oxopropanoate (PubChem CID 88619746) has the molecular formula C22H41ClO3 and a molecular weight of 389.02 g/mol. Its IUPAC name is octadecyl 3-chloro-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameoctadecyl 3-chloro-2-methyl-3-oxopropanoate
PubChem CID88619746
Molecular FormulaC22H41ClO3
Molecular Weight389.02 g/mol
Exact Mass388.27
IUPAC Nameoctadecyl 3-chloro-2-methyl-3-oxopropanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C)C(=O)Cl
InChIInChI=1S/C22H41ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-22(25)20(2)21(23)24/h20H,3-19H2,1-2H3
InChIKeyYRKUJGKJUMBOOI-UHFFFAOYSA-N
XLogP7.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.02
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

heptyl 2-methyl-3-oxobutanoate
CID 176903126
1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate
CID 153438598
1-O-heptyl 3-O-methyl 2-methylpropanedioate
CID 57077304
nonyl 2-chloropropanoate
CID 527519
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
nonadecyl carbonochloridate
CID 20513602
henicosyl carbonochloridate
CID 14150828
diicosyl 2-icosylpropanedioate
CID 139968248
octadecyl 2-hydroxypropanoate;zinc
CID 174699116
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-chloro-2-methyl-3-oxopropanoate?
The IUPAC name of octadecyl 3-chloro-2-methyl-3-oxopropanoate (CID 88619746) is octadecyl 3-chloro-2-methyl-3-oxopropanoate.
What is the SMILES notation for octadecyl 3-chloro-2-methyl-3-oxopropanoate?
The canonical SMILES for octadecyl 3-chloro-2-methyl-3-oxopropanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(C)C(=O)Cl.
What is the InChIKey of octadecyl 3-chloro-2-methyl-3-oxopropanoate?
The InChIKey is YRKUJGKJUMBOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-22(25)20(2)21(23)24/h20H,3-19H2,1-2H3.
What are the key properties of octadecyl 3-chloro-2-methyl-3-oxopropanoate?
octadecyl 3-chloro-2-methyl-3-oxopropanoate has a molecular weight of 389.02 g/mol, XLogP of 7.19, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-chloro-2-methyl-3-oxopropanoate is sourced from PubChem (CID 88619746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).