14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane

C46H82Cl2O2 — CID 18633486

IUPAC14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C46H82Cl2O2/c1-3-5-7-9-11-13-15-17-35-49-42-23-19-38(20-24-42)40-27-31-44(32-28-40)37-45(46(44,47)48)33-29-41(30-34-45)39-21-25-43(26-22-39)50-36-18-16-14-12-10-8-6-4-2/h38-43H,3-37H2,1-2H3
InChIKeyURDAUBGKIXFYBF-UHFFFAOYSA-N
MW738.07 g/mol
LogP15.35
Rot. Bonds22

About 14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane

14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane (PubChem CID 18633486) has the molecular formula C46H82Cl2O2 and a molecular weight of 738.07 g/mol. Its IUPAC name is 14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane
PubChem CID18633486
Molecular FormulaC46H82Cl2O2
Molecular Weight738.07 g/mol
Exact Mass736.57
IUPAC Name14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C46H82Cl2O2/c1-3-5-7-9-11-13-15-17-35-49-42-23-19-38(20-24-42)40-27-31-44(32-28-40)37-45(46(44,47)48)33-29-41(30-34-45)39-21-25-43(26-22-39)50-36-18-16-14-12-10-8-6-4-2/h38-43H,3-37H2,1-2H3
InChIKeyURDAUBGKIXFYBF-UHFFFAOYSA-N
XLogP15.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.07
LogP ≤ 515.35
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-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The IUPAC name of 14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane (CID 18633486) is 14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The canonical SMILES for 14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane is CCCCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1.
What is the InChIKey of 14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The InChIKey is URDAUBGKIXFYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H82Cl2O2/c1-3-5-7-9-11-13-15-17-35-49-42-23-19-38(20-24-42)40-27-31-44(32-28-40)37-45(46(44,47)48)33-29-41(30-34-45)39-21-25-43(26-22-39)50-36-18-16-14-12-10-8-6-4-2/h38-43H,3-37H2,1-2H3.
What are the key properties of 14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
14,14-dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane has a molecular weight of 738.07 g/mol, XLogP of 15.35, 22 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-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 18633486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).