chloromethyl hexadecanoate

C17H33ClO2 — CID 13014287

IUPACchloromethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCl
InChIInChI=1S/C17H33ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)20-16-18/h2-16H2,1H3
InChIKeyGNLQYLAQYCCHNY-UHFFFAOYSA-N
MW304.90 g/mol
LogP6.21
Rot. Bonds15

About chloromethyl hexadecanoate

chloromethyl hexadecanoate (PubChem CID 13014287) has the molecular formula C17H33ClO2 and a molecular weight of 304.90 g/mol. Its IUPAC name is chloromethyl hexadecanoate.

Molecular Properties

Compound Namechloromethyl hexadecanoate
PubChem CID13014287
Molecular FormulaC17H33ClO2
Molecular Weight304.90 g/mol
Exact Mass304.22
IUPAC Namechloromethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCl
InChIInChI=1S/C17H33ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)20-16-18/h2-16H2,1H3
InChIKeyGNLQYLAQYCCHNY-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.90
LogP ≤ 56.21
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

2-chloroethyl heptadecanoate
CID 527774
dichloromethane;ethyl nonanoate;methanol
CID 87514149
pentakis(ethyl octanoate);hexane
CID 173194775
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
2-henicosanoyloxyethyl henicosanoate
CID 54483902
ethyl undecanoate
CID 12327
3-chloropropyl tridecanoate
CID 162712802
chloromethyl butanoate
CID 2725008
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118
10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595

Frequently Asked Questions

What is the IUPAC name of chloromethyl hexadecanoate?
The IUPAC name of chloromethyl hexadecanoate (CID 13014287) is chloromethyl hexadecanoate.
What is the SMILES notation for chloromethyl hexadecanoate?
The canonical SMILES for chloromethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCl.
What is the InChIKey of chloromethyl hexadecanoate?
The InChIKey is GNLQYLAQYCCHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)20-16-18/h2-16H2,1H3.
What are the key properties of chloromethyl hexadecanoate?
chloromethyl hexadecanoate has a molecular weight of 304.90 g/mol, XLogP of 6.21, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl hexadecanoate is sourced from PubChem (CID 13014287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).