3-chlorohexadecane

C16H33Cl — CID 63459281

IUPAC3-chlorohexadecane
SMILESCCCCCCCCCCCCCC(Cl)CC
InChIInChI=1S/C16H33Cl/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h16H,3-15H2,1-2H3
InChIKeyOSDAOMNTXMOBGR-UHFFFAOYSA-N
MW260.89 g/mol
LogP6.70
Rot. Bonds13

About 3-chlorohexadecane

3-chlorohexadecane (PubChem CID 63459281) has the molecular formula C16H33Cl and a molecular weight of 260.89 g/mol. Its IUPAC name is 3-chlorohexadecane.

Molecular Properties

Compound Name3-chlorohexadecane
PubChem CID63459281
Molecular FormulaC16H33Cl
Molecular Weight260.89 g/mol
Exact Mass260.23
IUPAC Name3-chlorohexadecane
SMILESCCCCCCCCCCCCCC(Cl)CC
InChIInChI=1S/C16H33Cl/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h16H,3-15H2,1-2H3
InChIKeyOSDAOMNTXMOBGR-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.89
LogP ≤ 56.70
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'}

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Related Compounds

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9-chlorohexacosane;N-methylmethanamine
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2-chlorooctadecan-1-ol
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1-bromo-8-chlorodecane
CID 87925762
1-bromo-3-chloropentadecane
CID 122583656
azane;1,3-dichloropentadecane
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2-chloro-1-dimethylphosphoryldecane
CID 21323065

Frequently Asked Questions

What is the IUPAC name of 3-chlorohexadecane?
The IUPAC name of 3-chlorohexadecane (CID 63459281) is 3-chlorohexadecane.
What is the SMILES notation for 3-chlorohexadecane?
The canonical SMILES for 3-chlorohexadecane is CCCCCCCCCCCCCC(Cl)CC.
What is the InChIKey of 3-chlorohexadecane?
The InChIKey is OSDAOMNTXMOBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33Cl/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h16H,3-15H2,1-2H3.
What are the key properties of 3-chlorohexadecane?
3-chlorohexadecane has a molecular weight of 260.89 g/mol, XLogP of 6.70, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorohexadecane is sourced from PubChem (CID 63459281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).