3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one

C34H56Cl2O — CID 18633481

IUPAC3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one
SMILESCCCCC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(CCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C34H56Cl2O/c1-3-5-7-25-9-13-27(14-10-25)29-17-21-32(22-18-29)31(37)33(34(32,35)36)23-19-30(20-24-33)28-15-11-26(12-16-28)8-6-4-2/h25-30H,3-24H2,1-2H3
InChIKeyQAPQIQHIORZASY-UHFFFAOYSA-N
MW551.73 g/mol
LogP11.09
Rot. Bonds8

About 3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one

3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one (PubChem CID 18633481) has the molecular formula C34H56Cl2O and a molecular weight of 551.73 g/mol. Its IUPAC name is 3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one.

Molecular Properties

Compound Name3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one
PubChem CID18633481
Molecular FormulaC34H56Cl2O
Molecular Weight551.73 g/mol
Exact Mass550.37
IUPAC Name3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one
SMILESCCCCC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(CCCC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C34H56Cl2O/c1-3-5-7-25-9-13-27(14-10-25)29-17-21-32(22-18-29)31(37)33(34(32,35)36)23-19-30(20-24-33)28-15-11-26(12-16-28)8-6-4-2/h25-30H,3-24H2,1-2H3
InChIKeyQAPQIQHIORZASY-UHFFFAOYSA-N
XLogP11.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one with MolForge

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Related Compounds

(7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633669
11-(4-heptylcyclohexyl)-3-pentyldispiro[5.1.58.16]tetradecan-14-one
CID 18633703
7-fluoro-3,11-bis(4-heptylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one;7-fluoro-3,11-bis(4-hexylcyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 161175913
3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633493
3-butyl-11-(4-butylcyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633672
1-butyl-4-(4-butylcyclohexyl)-1-methylcyclohexane
CID 18597169
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-butyl-4-(4-cyclopentylcyclohexyl)cyclohexane
CID 146793992
trans-methyl (1S,4R)-4-[4-(4-butylcyclohexyl)cyclohexyl]-1-methyl-2-oxocyclohexane-1-carboxylate
CID 70371252
4-(4-butylcyclohexyl)-1-methyl-1-pentylcyclohexane
CID 18597195
4-(4-butylcyclohexyl)-1-phenylcyclohexan-1-ol
CID 141296456
4-(4-butylcyclohexyl)-1-hexyl-1-methylcyclohexane
CID 18597187

Frequently Asked Questions

What is the IUPAC name of 3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one?
The IUPAC name of 3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one (CID 18633481) is 3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one.
What is the SMILES notation for 3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one?
The canonical SMILES for 3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one is CCCCC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(CCCC)CC4)CC2)C3(Cl)Cl)CC1.
What is the InChIKey of 3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one?
The InChIKey is QAPQIQHIORZASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56Cl2O/c1-3-5-7-25-9-13-27(14-10-25)29-17-21-32(22-18-29)31(37)33(34(32,35)36)23-19-30(20-24-33)28-15-11-26(12-16-28)8-6-4-2/h25-30H,3-24H2,1-2H3.
What are the key properties of 3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one?
3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one has a molecular weight of 551.73 g/mol, XLogP of 11.09, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one is sourced from PubChem (CID 18633481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).