5-chlorohexadecyl acetate

C18H35ClO2 — CID 527919

IUPAC5-chlorohexadecyl acetate
SMILESCCCCCCCCCCCC(Cl)CCCCOC(C)=O
InChIInChI=1S/C18H35ClO2/c1-3-4-5-6-7-8-9-10-11-14-18(19)15-12-13-16-21-17(2)20/h18H,3-16H2,1-2H3
InChIKeyRLIYOHYNGXGNSM-UHFFFAOYSA-N
MW318.93 g/mol
LogP6.25
Rot. Bonds15

About 5-chlorohexadecyl acetate

5-chlorohexadecyl acetate (PubChem CID 527919) has the molecular formula C18H35ClO2 and a molecular weight of 318.93 g/mol. Its IUPAC name is 5-chlorohexadecyl acetate.

Molecular Properties

Compound Name5-chlorohexadecyl acetate
PubChem CID527919
Molecular FormulaC18H35ClO2
Molecular Weight318.93 g/mol
Exact Mass318.23
IUPAC Name5-chlorohexadecyl acetate
SMILESCCCCCCCCCCCC(Cl)CCCCOC(C)=O
InChIInChI=1S/C18H35ClO2/c1-3-4-5-6-7-8-9-10-11-14-18(19)15-12-13-16-21-17(2)20/h18H,3-16H2,1-2H3
InChIKeyRLIYOHYNGXGNSM-UHFFFAOYSA-N
XLogP6.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.93
LogP ≤ 56.25
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

11-chlorohexadecyl acetate
CID 527909
6-chlorotetradecyl acetate
CID 527961
8-chlorododecyl acetate
CID 527906
4-chlorododecyl acetate
CID 527902
5-chloroheptyl acetate
CID 527863
azane;tetradecyl acetate
CID 87432458
alumane;hexyl acetate
CID 174832794
CID 162323537
CID 162323537
magnesium;hydride;nonyl acetate
CID 174803218
ethanol;hexadecyl acetate
CID 87919670
calcium;hydride;octadecyl acetate
CID 174802798
ethene;nonyl acetate
CID 170451195

Frequently Asked Questions

What is the IUPAC name of 5-chlorohexadecyl acetate?
The IUPAC name of 5-chlorohexadecyl acetate (CID 527919) is 5-chlorohexadecyl acetate.
What is the SMILES notation for 5-chlorohexadecyl acetate?
The canonical SMILES for 5-chlorohexadecyl acetate is CCCCCCCCCCCC(Cl)CCCCOC(C)=O.
What is the InChIKey of 5-chlorohexadecyl acetate?
The InChIKey is RLIYOHYNGXGNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35ClO2/c1-3-4-5-6-7-8-9-10-11-14-18(19)15-12-13-16-21-17(2)20/h18H,3-16H2,1-2H3.
What are the key properties of 5-chlorohexadecyl acetate?
5-chlorohexadecyl acetate has a molecular weight of 318.93 g/mol, XLogP of 6.25, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorohexadecyl acetate is sourced from PubChem (CID 527919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).