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

C38H66Cl2O2 — CID 18633514

IUPAC14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C38H66Cl2O2/c1-3-5-7-9-27-41-34-15-11-30(12-16-34)32-19-23-36(24-20-32)29-37(38(36,39)40)25-21-33(22-26-37)31-13-17-35(18-14-31)42-28-10-8-6-4-2/h30-35H,3-29H2,1-2H3
InChIKeyOOOCWLNUGWQURV-UHFFFAOYSA-N
MW625.85 g/mol
LogP12.23
Rot. Bonds14

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

14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane (PubChem CID 18633514) has the molecular formula C38H66Cl2O2 and a molecular weight of 625.85 g/mol. Its IUPAC name is 14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane
PubChem CID18633514
Molecular FormulaC38H66Cl2O2
Molecular Weight625.85 g/mol
Exact Mass624.44
IUPAC Name14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C38H66Cl2O2/c1-3-5-7-9-27-41-34-15-11-30(12-16-34)32-19-23-36(24-20-32)29-37(38(36,39)40)25-21-33(22-26-37)31-13-17-35(18-14-31)42-28-10-8-6-4-2/h30-35H,3-29H2,1-2H3
InChIKeyOOOCWLNUGWQURV-UHFFFAOYSA-N
XLogP12.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.85
LogP ≤ 512.23
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
3,11-Bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633518

Frequently Asked Questions

What is the IUPAC name of 14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The IUPAC name of 14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane (CID 18633514) is 14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The canonical SMILES for 14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane is CCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCC)CC4)CC2)C3(Cl)Cl)CC1.
What is the InChIKey of 14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The InChIKey is OOOCWLNUGWQURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66Cl2O2/c1-3-5-7-9-27-41-34-15-11-30(12-16-34)32-19-23-36(24-20-32)29-37(38(36,39)40)25-21-33(22-26-37)31-13-17-35(18-14-31)42-28-10-8-6-4-2/h30-35H,3-29H2,1-2H3.
What are the key properties of 14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
14,14-dichloro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane has a molecular weight of 625.85 g/mol, XLogP of 12.23, 14 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-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 18633514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).