16,16,16-trichlorohexadecanoic acid

C16H29Cl3O2 — CID 57105888

IUPAC16,16,16-trichlorohexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCC(Cl)(Cl)Cl
InChIInChI=1S/C16H29Cl3O2/c17-16(18,19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(20)21/h1-14H2,(H,20,21)
InChIKeyVCHXYYNYOCGZLR-UHFFFAOYSA-N
MW359.77 g/mol
LogP6.90
Rot. Bonds14

About 16,16,16-trichlorohexadecanoic acid

16,16,16-trichlorohexadecanoic acid (PubChem CID 57105888) has the molecular formula C16H29Cl3O2 and a molecular weight of 359.77 g/mol. Its IUPAC name is 16,16,16-trichlorohexadecanoic acid.

Molecular Properties

Compound Name16,16,16-trichlorohexadecanoic acid
PubChem CID57105888
Molecular FormulaC16H29Cl3O2
Molecular Weight359.77 g/mol
Exact Mass358.12
IUPAC Name16,16,16-trichlorohexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCC(Cl)(Cl)Cl
InChIInChI=1S/C16H29Cl3O2/c17-16(18,19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(20)21/h1-14H2,(H,20,21)
InChIKeyVCHXYYNYOCGZLR-UHFFFAOYSA-N
XLogP6.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.77
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 16,16,16-trichlorohexadecanoic acid 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

tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
16,16,16-trihydroxyhexadecanoic acid
CID 57274124
calcium;decanedioic acid;hydride;zinc
CID 174761072
octane-1,1,1,8-tetracarboxylic acid
CID 18521141

Frequently Asked Questions

What is the IUPAC name of 16,16,16-trichlorohexadecanoic acid?
The IUPAC name of 16,16,16-trichlorohexadecanoic acid (CID 57105888) is 16,16,16-trichlorohexadecanoic acid.
What is the SMILES notation for 16,16,16-trichlorohexadecanoic acid?
The canonical SMILES for 16,16,16-trichlorohexadecanoic acid is O=C(O)CCCCCCCCCCCCCCC(Cl)(Cl)Cl.
What is the InChIKey of 16,16,16-trichlorohexadecanoic acid?
The InChIKey is VCHXYYNYOCGZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29Cl3O2/c17-16(18,19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(20)21/h1-14H2,(H,20,21).
What are the key properties of 16,16,16-trichlorohexadecanoic acid?
16,16,16-trichlorohexadecanoic acid has a molecular weight of 359.77 g/mol, XLogP of 6.90, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16,16-trichlorohexadecanoic acid is sourced from PubChem (CID 57105888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).