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

C44H78Cl2O2 — CID 18633532

IUPAC14,14-dichloro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C44H78Cl2O2/c1-3-5-7-9-11-13-15-33-47-40-21-17-36(18-22-40)38-25-29-42(30-26-38)35-43(44(42,45)46)31-27-39(28-32-43)37-19-23-41(24-20-37)48-34-16-14-12-10-8-6-4-2/h36-41H,3-35H2,1-2H3
InChIKeyLMVKXCRFIVPDIA-UHFFFAOYSA-N
MW710.01 g/mol
LogP14.57
Rot. Bonds20

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

14,14-dichloro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane (PubChem CID 18633532) has the molecular formula C44H78Cl2O2 and a molecular weight of 710.01 g/mol. Its IUPAC name is 14,14-dichloro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name14,14-dichloro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane
PubChem CID18633532
Molecular FormulaC44H78Cl2O2
Molecular Weight710.01 g/mol
Exact Mass708.54
IUPAC Name14,14-dichloro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C44H78Cl2O2/c1-3-5-7-9-11-13-15-33-47-40-21-17-36(18-22-40)38-25-29-42(30-26-38)35-43(44(42,45)46)31-27-39(28-32-43)37-19-23-41(24-20-37)48-34-16-14-12-10-8-6-4-2/h36-41H,3-35H2,1-2H3
InChIKeyLMVKXCRFIVPDIA-UHFFFAOYSA-N
XLogP14.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.01
LogP ≤ 514.57
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-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The IUPAC name of 14,14-dichloro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane (CID 18633532) is 14,14-dichloro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 14,14-dichloro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The canonical SMILES for 14,14-dichloro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane is CCCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1.
What is the InChIKey of 14,14-dichloro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The InChIKey is LMVKXCRFIVPDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78Cl2O2/c1-3-5-7-9-11-13-15-33-47-40-21-17-36(18-22-40)38-25-29-42(30-26-38)35-43(44(42,45)46)31-27-39(28-32-43)37-19-23-41(24-20-37)48-34-16-14-12-10-8-6-4-2/h36-41H,3-35H2,1-2H3.
What are the key properties of 14,14-dichloro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
14,14-dichloro-3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane has a molecular weight of 710.01 g/mol, XLogP of 14.57, 20 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-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 18633532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).