5-chlorohexyl hexadecanoate

C22H43ClO2 — CID 10992404

IUPAC5-chlorohexyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCCC(C)Cl
InChIInChI=1S/C22H43ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22(24)25-20-17-16-18-21(2)23/h21H,3-20H2,1-2H3
InChIKeyFXIAOLNRXFPOCN-UHFFFAOYSA-N
MW375.04 g/mol
LogP7.81
Rot. Bonds19

About 5-chlorohexyl hexadecanoate

5-chlorohexyl hexadecanoate (PubChem CID 10992404) has the molecular formula C22H43ClO2 and a molecular weight of 375.04 g/mol. Its IUPAC name is 5-chlorohexyl hexadecanoate.

Molecular Properties

Compound Name5-chlorohexyl hexadecanoate
PubChem CID10992404
Molecular FormulaC22H43ClO2
Molecular Weight375.04 g/mol
Exact Mass374.30
IUPAC Name5-chlorohexyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCCC(C)Cl
InChIInChI=1S/C22H43ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22(24)25-20-17-16-18-21(2)23/h21H,3-20H2,1-2H3
InChIKeyFXIAOLNRXFPOCN-UHFFFAOYSA-N
XLogP7.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.04
LogP ≤ 57.81
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

3-chlorobutyl hexadecanoate
CID 10947996
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039

Frequently Asked Questions

What is the IUPAC name of 5-chlorohexyl hexadecanoate?
The IUPAC name of 5-chlorohexyl hexadecanoate (CID 10992404) is 5-chlorohexyl hexadecanoate.
What is the SMILES notation for 5-chlorohexyl hexadecanoate?
The canonical SMILES for 5-chlorohexyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCCCC(C)Cl.
What is the InChIKey of 5-chlorohexyl hexadecanoate?
The InChIKey is FXIAOLNRXFPOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22(24)25-20-17-16-18-21(2)23/h21H,3-20H2,1-2H3.
What are the key properties of 5-chlorohexyl hexadecanoate?
5-chlorohexyl hexadecanoate has a molecular weight of 375.04 g/mol, XLogP of 7.81, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorohexyl hexadecanoate is sourced from PubChem (CID 10992404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).