6-chlorotetradecyl acetate

C16H31ClO2 — CID 527961

IUPAC6-chlorotetradecyl acetate
SMILESCCCCCCCCC(Cl)CCCCCOC(C)=O
InChIInChI=1S/C16H31ClO2/c1-3-4-5-6-7-9-12-16(17)13-10-8-11-14-19-15(2)18/h16H,3-14H2,1-2H3
InChIKeyMPMPAWSAMKRFDK-UHFFFAOYSA-N
MW290.87 g/mol
LogP5.47
Rot. Bonds13

About 6-chlorotetradecyl acetate

6-chlorotetradecyl acetate (PubChem CID 527961) has the molecular formula C16H31ClO2 and a molecular weight of 290.87 g/mol. Its IUPAC name is 6-chlorotetradecyl acetate.

Molecular Properties

Compound Name6-chlorotetradecyl acetate
PubChem CID527961
Molecular FormulaC16H31ClO2
Molecular Weight290.87 g/mol
Exact Mass290.20
IUPAC Name6-chlorotetradecyl acetate
SMILESCCCCCCCCC(Cl)CCCCCOC(C)=O
InChIInChI=1S/C16H31ClO2/c1-3-4-5-6-7-9-12-16(17)13-10-8-11-14-19-15(2)18/h16H,3-14H2,1-2H3
InChIKeyMPMPAWSAMKRFDK-UHFFFAOYSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.87
LogP ≤ 55.47
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'}

Analyze 6-chlorotetradecyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-chlorohexadecyl acetate
CID 527909
5-chlorohexadecyl acetate
CID 527919
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
ethene;nonyl acetate
CID 170451195
calcium;hydride;octadecyl acetate
CID 174802798

Frequently Asked Questions

What is the IUPAC name of 6-chlorotetradecyl acetate?
The IUPAC name of 6-chlorotetradecyl acetate (CID 527961) is 6-chlorotetradecyl acetate.
What is the SMILES notation for 6-chlorotetradecyl acetate?
The canonical SMILES for 6-chlorotetradecyl acetate is CCCCCCCCC(Cl)CCCCCOC(C)=O.
What is the InChIKey of 6-chlorotetradecyl acetate?
The InChIKey is MPMPAWSAMKRFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClO2/c1-3-4-5-6-7-9-12-16(17)13-10-8-11-14-19-15(2)18/h16H,3-14H2,1-2H3.
What are the key properties of 6-chlorotetradecyl acetate?
6-chlorotetradecyl acetate has a molecular weight of 290.87 g/mol, XLogP of 5.47, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorotetradecyl acetate is sourced from PubChem (CID 527961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).