nonyl 2-chloropropanoate

C12H23ClO2 — CID 527519

IUPACnonyl 2-chloropropanoate
SMILESCCCCCCCCCOC(=O)C(C)Cl
InChIInChI=1S/C12H23ClO2/c1-3-4-5-6-7-8-9-10-15-12(14)11(2)13/h11H,3-10H2,1-2H3
InChIKeyOPUKQARDQCGBBY-UHFFFAOYSA-N
MW234.77 g/mol
LogP3.91
Rot. Bonds9

About nonyl 2-chloropropanoate

nonyl 2-chloropropanoate (PubChem CID 527519) has the molecular formula C12H23ClO2 and a molecular weight of 234.77 g/mol. Its IUPAC name is nonyl 2-chloropropanoate.

Molecular Properties

Compound Namenonyl 2-chloropropanoate
PubChem CID527519
Molecular FormulaC12H23ClO2
Molecular Weight234.77 g/mol
Exact Mass234.14
IUPAC Namenonyl 2-chloropropanoate
SMILESCCCCCCCCCOC(=O)C(C)Cl
InChIInChI=1S/C12H23ClO2/c1-3-4-5-6-7-8-9-10-15-12(14)11(2)13/h11H,3-10H2,1-2H3
InChIKeyOPUKQARDQCGBBY-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.77
LogP ≤ 53.91
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

octadecyl 2-chloro-2-hydroxyacetate
CID 174607709
dipentyl 2,3-dichlorobutanedioate
CID 87640918
propyl (2S)-2-chloropropanoate
CID 40565872
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
octyl 2-chloro-3-fluoropropanoate
CID 169291146
octadecyl 3-chloro-2-methyl-3-oxopropanoate
CID 88619746
octadecyl 2-hydroxypropanoate;zinc
CID 174699116
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
triheptacontyl hydrogen carbonate
CID 142754463

Frequently Asked Questions

What is the IUPAC name of nonyl 2-chloropropanoate?
The IUPAC name of nonyl 2-chloropropanoate (CID 527519) is nonyl 2-chloropropanoate.
What is the SMILES notation for nonyl 2-chloropropanoate?
The canonical SMILES for nonyl 2-chloropropanoate is CCCCCCCCCOC(=O)C(C)Cl.
What is the InChIKey of nonyl 2-chloropropanoate?
The InChIKey is OPUKQARDQCGBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClO2/c1-3-4-5-6-7-8-9-10-15-12(14)11(2)13/h11H,3-10H2,1-2H3.
What are the key properties of nonyl 2-chloropropanoate?
nonyl 2-chloropropanoate has a molecular weight of 234.77 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-chloropropanoate is sourced from PubChem (CID 527519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).