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

C30H50Cl2O2 — CID 18633496

IUPAC14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C30H50Cl2O2/c1-3-33-26-9-5-22(6-10-26)24-13-17-28(18-14-24)21-29(30(28,31)32)19-15-25(16-20-29)23-7-11-27(12-8-23)34-4-2/h22-27H,3-21H2,1-2H3
InChIKeyVMVBGCZVLBLBTL-UHFFFAOYSA-N
MW513.63 g/mol
LogP9.11
Rot. Bonds6

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

14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecane (PubChem CID 18633496) has the molecular formula C30H50Cl2O2 and a molecular weight of 513.63 g/mol. Its IUPAC name is 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecane
PubChem CID18633496
Molecular FormulaC30H50Cl2O2
Molecular Weight513.63 g/mol
Exact Mass512.32
IUPAC Name14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C30H50Cl2O2/c1-3-33-26-9-5-22(6-10-26)24-13-17-28(18-14-24)21-29(30(28,31)32)19-15-25(16-20-29)23-7-11-27(12-8-23)34-4-2/h22-27H,3-21H2,1-2H3
InChIKeyVMVBGCZVLBLBTL-UHFFFAOYSA-N
XLogP9.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The IUPAC name of 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecane (CID 18633496) is 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The canonical SMILES for 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecane is CCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCC)CC4)CC2)C3(Cl)Cl)CC1.
What is the InChIKey of 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The InChIKey is VMVBGCZVLBLBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50Cl2O2/c1-3-33-26-9-5-22(6-10-26)24-13-17-28(18-14-24)21-29(30(28,31)32)19-15-25(16-20-29)23-7-11-27(12-8-23)34-4-2/h22-27H,3-21H2,1-2H3.
What are the key properties of 14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
14,14-dichloro-3,11-bis(4-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecane has a molecular weight of 513.63 g/mol, XLogP of 9.11, 6 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-ethoxycyclohexyl)dispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 18633496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).