3-chlorohenicosane

C21H43Cl — CID 87067964

IUPAC3-chlorohenicosane
SMILESCCCCCCCCCCCCCCCCCCC(Cl)CC
InChIInChI=1S/C21H43Cl/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)4-2/h21H,3-20H2,1-2H3
InChIKeyAGGSXADJTGLARB-UHFFFAOYSA-N
MW331.03 g/mol
LogP8.66
Rot. Bonds18

About 3-chlorohenicosane

3-chlorohenicosane (PubChem CID 87067964) has the molecular formula C21H43Cl and a molecular weight of 331.03 g/mol. Its IUPAC name is 3-chlorohenicosane.

Molecular Properties

Compound Name3-chlorohenicosane
PubChem CID87067964
Molecular FormulaC21H43Cl
Molecular Weight331.03 g/mol
Exact Mass330.31
IUPAC Name3-chlorohenicosane
SMILESCCCCCCCCCCCCCCCCCCC(Cl)CC
InChIInChI=1S/C21H43Cl/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)4-2/h21H,3-20H2,1-2H3
InChIKeyAGGSXADJTGLARB-UHFFFAOYSA-N
XLogP8.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.03
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-chlorohenicosane 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

3-chlorohexadecane
CID 63459281
17-chlorotritriacontane
CID 87852962
4-chloropentadecane
CID 63459834
4-chlorotridecane
CID 63460920
12-chlorooctacosane;N-methylmethanamine
CID 122611467
(2S)-1,2-dichlorododecane
CID 98052710
9-chlorohexacosane;N-methylmethanamine
CID 122613288
2-chlorooctadecan-1-ol
CID 14984660
1-bromo-8-chlorodecane
CID 87925762
1-bromo-3-chloropentadecane
CID 122583656
azane;1,3-dichloropentadecane
CID 87123860
2-chloro-1-dimethylphosphoryldecane
CID 21323065

Frequently Asked Questions

What is the IUPAC name of 3-chlorohenicosane?
The IUPAC name of 3-chlorohenicosane (CID 87067964) is 3-chlorohenicosane.
What is the SMILES notation for 3-chlorohenicosane?
The canonical SMILES for 3-chlorohenicosane is CCCCCCCCCCCCCCCCCCC(Cl)CC.
What is the InChIKey of 3-chlorohenicosane?
The InChIKey is AGGSXADJTGLARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43Cl/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)4-2/h21H,3-20H2,1-2H3.
What are the key properties of 3-chlorohenicosane?
3-chlorohenicosane has a molecular weight of 331.03 g/mol, XLogP of 8.66, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorohenicosane is sourced from PubChem (CID 87067964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).