1-chlorodocosane

C22H45Cl — CID 545602

IUPAC1-chlorodocosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCl
InChIInChI=1S/C22H45Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-22H2,1H3
InChIKeyOACXFSZVCDOBKF-UHFFFAOYSA-N
MW345.06 g/mol
LogP9.05
Rot. Bonds20

About 1-chlorodocosane

1-chlorodocosane (PubChem CID 545602) has the molecular formula C22H45Cl and a molecular weight of 345.06 g/mol. Its IUPAC name is 1-chlorodocosane.

Molecular Properties

Compound Name1-chlorodocosane
PubChem CID545602
Molecular FormulaC22H45Cl
Molecular Weight345.06 g/mol
Exact Mass344.32
IUPAC Name1-chlorodocosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCl
InChIInChI=1S/C22H45Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-22H2,1H3
InChIKeyOACXFSZVCDOBKF-UHFFFAOYSA-N
XLogP9.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.06
LogP ≤ 59.05
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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Frequently Asked Questions

What is the IUPAC name of 1-chlorodocosane?
The IUPAC name of 1-chlorodocosane (CID 545602) is 1-chlorodocosane.
What is the SMILES notation for 1-chlorodocosane?
The canonical SMILES for 1-chlorodocosane is CCCCCCCCCCCCCCCCCCCCCCCl.
What is the InChIKey of 1-chlorodocosane?
The InChIKey is OACXFSZVCDOBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-22H2,1H3.
What are the key properties of 1-chlorodocosane?
1-chlorodocosane has a molecular weight of 345.06 g/mol, XLogP of 9.05, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorodocosane is sourced from PubChem (CID 545602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).