22-chloro-22-phenyldocosane-1,1-diol

C28H49ClO2 — CID 139822456

IUPAC22-chloro-22-phenyldocosane-1,1-diol
SMILESOC(O)CCCCCCCCCCCCCCCCCCCCC(Cl)c1ccccc1
InChIInChI=1S/C28H49ClO2/c29-27(26-22-18-17-19-23-26)24-20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-25-28(30)31/h17-19,22-23,27-28,30-31H,1-16,20-21,24-25H2
InChIKeyJEVKCXCPHHZBPZ-UHFFFAOYSA-N
MW453.15 g/mol
LogP9.08
Rot. Bonds22

About 22-chloro-22-phenyldocosane-1,1-diol

22-chloro-22-phenyldocosane-1,1-diol (PubChem CID 139822456) has the molecular formula C28H49ClO2 and a molecular weight of 453.15 g/mol. Its IUPAC name is 22-chloro-22-phenyldocosane-1,1-diol.

Molecular Properties

Compound Name22-chloro-22-phenyldocosane-1,1-diol
PubChem CID139822456
Molecular FormulaC28H49ClO2
Molecular Weight453.15 g/mol
Exact Mass452.34
IUPAC Name22-chloro-22-phenyldocosane-1,1-diol
SMILESOC(O)CCCCCCCCCCCCCCCCCCCCC(Cl)c1ccccc1
InChIInChI=1S/C28H49ClO2/c29-27(26-22-18-17-19-23-26)24-20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-25-28(30)31/h17-19,22-23,27-28,30-31H,1-16,20-21,24-25H2
InChIKeyJEVKCXCPHHZBPZ-UHFFFAOYSA-N
XLogP9.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.15
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 22-chloro-22-phenyldocosane-1,1-diol?
The IUPAC name of 22-chloro-22-phenyldocosane-1,1-diol (CID 139822456) is 22-chloro-22-phenyldocosane-1,1-diol.
What is the SMILES notation for 22-chloro-22-phenyldocosane-1,1-diol?
The canonical SMILES for 22-chloro-22-phenyldocosane-1,1-diol is OC(O)CCCCCCCCCCCCCCCCCCCCC(Cl)c1ccccc1.
What is the InChIKey of 22-chloro-22-phenyldocosane-1,1-diol?
The InChIKey is JEVKCXCPHHZBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49ClO2/c29-27(26-22-18-17-19-23-26)24-20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-25-28(30)31/h17-19,22-23,27-28,30-31H,1-16,20-21,24-25H2.
What are the key properties of 22-chloro-22-phenyldocosane-1,1-diol?
22-chloro-22-phenyldocosane-1,1-diol has a molecular weight of 453.15 g/mol, XLogP of 9.08, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-chloro-22-phenyldocosane-1,1-diol is sourced from PubChem (CID 139822456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).