nonadecan-5-yl 2-chloropentanoate

C24H47ClO2 — CID 172761780

IUPACnonadecan-5-yl 2-chloropentanoate
SMILESCCCCCCCCCCCCCCC(CCCC)OC(=O)C(Cl)CCC
InChIInChI=1S/C24H47ClO2/c1-4-7-9-10-11-12-13-14-15-16-17-18-21-22(20-8-5-2)27-24(26)23(25)19-6-3/h22-23H,4-21H2,1-3H3
InChIKeyLTZZJGAZKCVMNR-UHFFFAOYSA-N
MW403.09 g/mol
LogP8.59
Rot. Bonds20

About nonadecan-5-yl 2-chloropentanoate

nonadecan-5-yl 2-chloropentanoate (PubChem CID 172761780) has the molecular formula C24H47ClO2 and a molecular weight of 403.09 g/mol. Its IUPAC name is nonadecan-5-yl 2-chloropentanoate.

Molecular Properties

Compound Namenonadecan-5-yl 2-chloropentanoate
PubChem CID172761780
Molecular FormulaC24H47ClO2
Molecular Weight403.09 g/mol
Exact Mass402.33
IUPAC Namenonadecan-5-yl 2-chloropentanoate
SMILESCCCCCCCCCCCCCCC(CCCC)OC(=O)C(Cl)CCC
InChIInChI=1S/C24H47ClO2/c1-4-7-9-10-11-12-13-14-15-16-17-18-21-22(20-8-5-2)27-24(26)23(25)19-6-3/h22-23H,4-21H2,1-3H3
InChIKeyLTZZJGAZKCVMNR-UHFFFAOYSA-N
XLogP8.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.09
LogP ≤ 58.59
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

pentadecan-8-yl (2R)-2-aminopropanoate
CID 174065713
icosan-9-yl 2-aminopropanoate
CID 18625140
nonadecan-4-yl hydrogen carbonate
CID 87300318
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503
decan-4-yl (2S)-3,3,3-trifluoro-2-hydroxypropanoate
CID 101034848
undecan-5-yl hexanoate
CID 89466850
chloromethyl 2-chlorodecanoate
CID 543259
didodecan-5-yl (E)-but-2-enedioate
CID 87334763

Frequently Asked Questions

What is the IUPAC name of nonadecan-5-yl 2-chloropentanoate?
The IUPAC name of nonadecan-5-yl 2-chloropentanoate (CID 172761780) is nonadecan-5-yl 2-chloropentanoate.
What is the SMILES notation for nonadecan-5-yl 2-chloropentanoate?
The canonical SMILES for nonadecan-5-yl 2-chloropentanoate is CCCCCCCCCCCCCCC(CCCC)OC(=O)C(Cl)CCC.
What is the InChIKey of nonadecan-5-yl 2-chloropentanoate?
The InChIKey is LTZZJGAZKCVMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47ClO2/c1-4-7-9-10-11-12-13-14-15-16-17-18-21-22(20-8-5-2)27-24(26)23(25)19-6-3/h22-23H,4-21H2,1-3H3.
What are the key properties of nonadecan-5-yl 2-chloropentanoate?
nonadecan-5-yl 2-chloropentanoate has a molecular weight of 403.09 g/mol, XLogP of 8.59, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecan-5-yl 2-chloropentanoate is sourced from PubChem (CID 172761780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).