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

C42H74Cl2O2 — CID 18633542

IUPAC14,14-dichloro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C42H74Cl2O2/c1-3-5-7-9-11-13-31-45-38-19-15-34(16-20-38)36-23-27-40(28-24-36)33-41(42(40,43)44)29-25-37(26-30-41)35-17-21-39(22-18-35)46-32-14-12-10-8-6-4-2/h34-39H,3-33H2,1-2H3
InChIKeyOUOOCEAXTIEIJF-UHFFFAOYSA-N
MW681.96 g/mol
LogP13.79
Rot. Bonds18

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

14,14-dichloro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane (PubChem CID 18633542) has the molecular formula C42H74Cl2O2 and a molecular weight of 681.96 g/mol. Its IUPAC name is 14,14-dichloro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name14,14-dichloro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane
PubChem CID18633542
Molecular FormulaC42H74Cl2O2
Molecular Weight681.96 g/mol
Exact Mass680.51
IUPAC Name14,14-dichloro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C42H74Cl2O2/c1-3-5-7-9-11-13-31-45-38-19-15-34(16-20-38)36-23-27-40(28-24-36)33-41(42(40,43)44)29-25-37(26-30-41)35-17-21-39(22-18-35)46-32-14-12-10-8-6-4-2/h34-39H,3-33H2,1-2H3
InChIKeyOUOOCEAXTIEIJF-UHFFFAOYSA-N
XLogP13.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.96
LogP ≤ 513.79
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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Related Compounds

3,11-Bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one
CID 18633477
3,11-Bis(4-butoxycyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecane
CID 18633478
14,14-Dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
CID 18633485
14,14-Dichloro-3,11-bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633486
3,11-Bis(4-decoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633490
14,14-Dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
CID 18633495
14,14-Dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633496
14,14-Dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
CID 18633503
14,14-Dichloro-3,11-bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633504
3,11-Bis(4-heptoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633508
14,14-Dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-7-one
CID 18633513
14,14-Dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633514

Frequently Asked Questions

What is the IUPAC name of 14,14-dichloro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The IUPAC name of 14,14-dichloro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane (CID 18633542) is 14,14-dichloro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 14,14-dichloro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The canonical SMILES for 14,14-dichloro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane is CCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCC)CC4)CC2)C3(Cl)Cl)CC1.
What is the InChIKey of 14,14-dichloro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The InChIKey is OUOOCEAXTIEIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74Cl2O2/c1-3-5-7-9-11-13-31-45-38-19-15-34(16-20-38)36-23-27-40(28-24-36)33-41(42(40,43)44)29-25-37(26-30-41)35-17-21-39(22-18-35)46-32-14-12-10-8-6-4-2/h34-39H,3-33H2,1-2H3.
What are the key properties of 14,14-dichloro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
14,14-dichloro-3,11-bis(4-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane has a molecular weight of 681.96 g/mol, XLogP of 13.79, 18 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-octoxycyclohexyl)dispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 18633542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).