3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane

C34H58Cl2O2 — CID 18633478

IUPAC3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane
SMILESCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C34H58Cl2O2/c1-3-5-23-37-30-11-7-26(8-12-30)28-15-19-32(20-16-28)25-33(34(32,35)36)21-17-29(18-22-33)27-9-13-31(14-10-27)38-24-6-4-2/h26-31H,3-25H2,1-2H3
InChIKeyWNOZAUXQVIUQJX-UHFFFAOYSA-N
MW569.74 g/mol
LogP10.67
Rot. Bonds10

About 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane

3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane (PubChem CID 18633478) has the molecular formula C34H58Cl2O2 and a molecular weight of 569.74 g/mol. Its IUPAC name is 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane
PubChem CID18633478
Molecular FormulaC34H58Cl2O2
Molecular Weight569.74 g/mol
Exact Mass568.38
IUPAC Name3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane
SMILESCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C34H58Cl2O2/c1-3-5-23-37-30-11-7-26(8-12-30)28-15-19-32(20-16-28)25-33(34(32,35)36)21-17-29(18-22-33)27-9-13-31(14-10-27)38-24-6-4-2/h26-31H,3-25H2,1-2H3
InChIKeyWNOZAUXQVIUQJX-UHFFFAOYSA-N
XLogP10.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.74
LogP ≤ 510.67
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-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane?
The IUPAC name of 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane (CID 18633478) is 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane?
The canonical SMILES for 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane is CCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCC)CC4)CC2)C3(Cl)Cl)CC1.
What is the InChIKey of 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane?
The InChIKey is WNOZAUXQVIUQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58Cl2O2/c1-3-5-23-37-30-11-7-26(8-12-30)28-15-19-32(20-16-28)25-33(34(32,35)36)21-17-29(18-22-33)27-9-13-31(14-10-27)38-24-6-4-2/h26-31H,3-25H2,1-2H3.
What are the key properties of 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane?
3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane has a molecular weight of 569.74 g/mol, XLogP of 10.67, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 18633478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).