14,14-dichloro-3,11-dihexoxydispiro[5.1.58.16]tetradecane

C26H46Cl2O2 — CID 18633608

IUPAC14,14-dichloro-3,11-dihexoxydispiro[5.1.58.16]tetradecane
SMILESCCCCCCOC1CCC2(CC1)CC1(CCC(OCCCCCC)CC1)C2(Cl)Cl
InChIInChI=1S/C26H46Cl2O2/c1-3-5-7-9-19-29-22-11-15-24(16-12-22)21-25(26(24,27)28)17-13-23(14-18-25)30-20-10-8-6-4-2/h22-23H,3-21H2,1-2H3
InChIKeyAYDFDSAUMBCPTM-UHFFFAOYSA-N
MW461.56 g/mol
LogP8.62
Rot. Bonds12

About 14,14-dichloro-3,11-dihexoxydispiro[5.1.58.16]tetradecane

14,14-dichloro-3,11-dihexoxydispiro[5.1.58.16]tetradecane (PubChem CID 18633608) has the molecular formula C26H46Cl2O2 and a molecular weight of 461.56 g/mol. Its IUPAC name is 14,14-dichloro-3,11-dihexoxydispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name14,14-dichloro-3,11-dihexoxydispiro[5.1.58.16]tetradecane
PubChem CID18633608
Molecular FormulaC26H46Cl2O2
Molecular Weight461.56 g/mol
Exact Mass460.29
IUPAC Name14,14-dichloro-3,11-dihexoxydispiro[5.1.58.16]tetradecane
SMILESCCCCCCOC1CCC2(CC1)CC1(CCC(OCCCCCC)CC1)C2(Cl)Cl
InChIInChI=1S/C26H46Cl2O2/c1-3-5-7-9-19-29-22-11-15-24(16-12-22)21-25(26(24,27)28)17-13-23(14-18-25)30-20-10-8-6-4-2/h22-23H,3-21H2,1-2H3
InChIKeyAYDFDSAUMBCPTM-UHFFFAOYSA-N
XLogP8.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 14,14-dichloro-3,11-dihexoxydispiro[5.1.58.16]tetradecane?
The IUPAC name of 14,14-dichloro-3,11-dihexoxydispiro[5.1.58.16]tetradecane (CID 18633608) is 14,14-dichloro-3,11-dihexoxydispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 14,14-dichloro-3,11-dihexoxydispiro[5.1.58.16]tetradecane?
The canonical SMILES for 14,14-dichloro-3,11-dihexoxydispiro[5.1.58.16]tetradecane is CCCCCCOC1CCC2(CC1)CC1(CCC(OCCCCCC)CC1)C2(Cl)Cl.
What is the InChIKey of 14,14-dichloro-3,11-dihexoxydispiro[5.1.58.16]tetradecane?
The InChIKey is AYDFDSAUMBCPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46Cl2O2/c1-3-5-7-9-19-29-22-11-15-24(16-12-22)21-25(26(24,27)28)17-13-23(14-18-25)30-20-10-8-6-4-2/h22-23H,3-21H2,1-2H3.
What are the key properties of 14,14-dichloro-3,11-dihexoxydispiro[5.1.58.16]tetradecane?
14,14-dichloro-3,11-dihexoxydispiro[5.1.58.16]tetradecane has a molecular weight of 461.56 g/mol, XLogP of 8.62, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dichloro-3,11-dihexoxydispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 18633608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).