3,11-dibutoxy-14,14-dichlorodispiro[5.1.58.16]tetradecane

C22H38Cl2O2 — CID 18633568

IUPAC3,11-dibutoxy-14,14-dichlorodispiro[5.1.58.16]tetradecane
SMILESCCCCOC1CCC2(CC1)CC1(CCC(OCCCC)CC1)C2(Cl)Cl
InChIInChI=1S/C22H38Cl2O2/c1-3-5-15-25-18-7-11-20(12-8-18)17-21(22(20,23)24)13-9-19(10-14-21)26-16-6-4-2/h18-19H,3-17H2,1-2H3
InChIKeyQGVWKMYRRTUCMM-UHFFFAOYSA-N
MW405.45 g/mol
LogP7.06
Rot. Bonds8

About 3,11-dibutoxy-14,14-dichlorodispiro[5.1.58.16]tetradecane

3,11-dibutoxy-14,14-dichlorodispiro[5.1.58.16]tetradecane (PubChem CID 18633568) has the molecular formula C22H38Cl2O2 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3,11-dibutoxy-14,14-dichlorodispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name3,11-dibutoxy-14,14-dichlorodispiro[5.1.58.16]tetradecane
PubChem CID18633568
Molecular FormulaC22H38Cl2O2
Molecular Weight405.45 g/mol
Exact Mass404.22
IUPAC Name3,11-dibutoxy-14,14-dichlorodispiro[5.1.58.16]tetradecane
SMILESCCCCOC1CCC2(CC1)CC1(CCC(OCCCC)CC1)C2(Cl)Cl
InChIInChI=1S/C22H38Cl2O2/c1-3-5-15-25-18-7-11-20(12-8-18)17-21(22(20,23)24)13-9-19(10-14-21)26-16-6-4-2/h18-19H,3-17H2,1-2H3
InChIKeyQGVWKMYRRTUCMM-UHFFFAOYSA-N
XLogP7.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 57.06
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 3,11-dibutoxy-14,14-dichlorodispiro[5.1.58.16]tetradecane?
The IUPAC name of 3,11-dibutoxy-14,14-dichlorodispiro[5.1.58.16]tetradecane (CID 18633568) is 3,11-dibutoxy-14,14-dichlorodispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 3,11-dibutoxy-14,14-dichlorodispiro[5.1.58.16]tetradecane?
The canonical SMILES for 3,11-dibutoxy-14,14-dichlorodispiro[5.1.58.16]tetradecane is CCCCOC1CCC2(CC1)CC1(CCC(OCCCC)CC1)C2(Cl)Cl.
What is the InChIKey of 3,11-dibutoxy-14,14-dichlorodispiro[5.1.58.16]tetradecane?
The InChIKey is QGVWKMYRRTUCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38Cl2O2/c1-3-5-15-25-18-7-11-20(12-8-18)17-21(22(20,23)24)13-9-19(10-14-21)26-16-6-4-2/h18-19H,3-17H2,1-2H3.
What are the key properties of 3,11-dibutoxy-14,14-dichlorodispiro[5.1.58.16]tetradecane?
3,11-dibutoxy-14,14-dichlorodispiro[5.1.58.16]tetradecane has a molecular weight of 405.45 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dibutoxy-14,14-dichlorodispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 18633568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).