4-(3,5-dimethylheptan-4-yl)-1-[(3-fluoro-3-methylcyclobutyl)methyl]-2-(3-methylbutan-2-yl)cyclohexane

C26H49F — CID 130242885

IUPAC4-(3,5-dimethylheptan-4-yl)-1-[(3-fluoro-3-methylcyclobutyl)methyl]-2-(3-methylbutan-2-yl)cyclohexane
SMILESCCC(C)C(C(C)CC)C1CCC(CC2CC(C)(F)C2)C(C(C)C(C)C)C1
InChIInChI=1S/C26H49F/c1-9-18(5)25(19(6)10-2)23-12-11-22(13-21-15-26(8,27)16-21)24(14-23)20(7)17(3)4/h17-25H,9-16H2,1-8H3
InChIKeyMZMRSLVXQMHEMX-UHFFFAOYSA-N
MW380.68 g/mol
LogP8.55
Rot. Bonds9

About 4-(3,5-dimethylheptan-4-yl)-1-[(3-fluoro-3-methylcyclobutyl)methyl]-2-(3-methylbutan-2-yl)cyclohexane

4-(3,5-dimethylheptan-4-yl)-1-[(3-fluoro-3-methylcyclobutyl)methyl]-2-(3-methylbutan-2-yl)cyclohexane (PubChem CID 130242885) has the molecular formula C26H49F and a molecular weight of 380.68 g/mol. Its IUPAC name is 4-(3,5-dimethylheptan-4-yl)-1-[(3-fluoro-3-methylcyclobutyl)methyl]-2-(3-methylbutan-2-yl)cyclohexane.

Molecular Properties

Compound Name4-(3,5-dimethylheptan-4-yl)-1-[(3-fluoro-3-methylcyclobutyl)methyl]-2-(3-methylbutan-2-yl)cyclohexane
PubChem CID130242885
Molecular FormulaC26H49F
Molecular Weight380.68 g/mol
Exact Mass380.38
IUPAC Name4-(3,5-dimethylheptan-4-yl)-1-[(3-fluoro-3-methylcyclobutyl)methyl]-2-(3-methylbutan-2-yl)cyclohexane
SMILESCCC(C)C(C(C)CC)C1CCC(CC2CC(C)(F)C2)C(C(C)C(C)C)C1
InChIInChI=1S/C26H49F/c1-9-18(5)25(19(6)10-2)23-12-11-22(13-21-15-26(8,27)16-21)24(14-23)20(7)17(3)4/h17-25H,9-16H2,1-8H3
InChIKeyMZMRSLVXQMHEMX-UHFFFAOYSA-N
XLogP8.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.68
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylheptan-4-yl)-1-[(3-fluoro-3-methylcyclobutyl)methyl]-2-(3-methylbutan-2-yl)cyclohexane?
The IUPAC name of 4-(3,5-dimethylheptan-4-yl)-1-[(3-fluoro-3-methylcyclobutyl)methyl]-2-(3-methylbutan-2-yl)cyclohexane (CID 130242885) is 4-(3,5-dimethylheptan-4-yl)-1-[(3-fluoro-3-methylcyclobutyl)methyl]-2-(3-methylbutan-2-yl)cyclohexane.
What is the SMILES notation for 4-(3,5-dimethylheptan-4-yl)-1-[(3-fluoro-3-methylcyclobutyl)methyl]-2-(3-methylbutan-2-yl)cyclohexane?
The canonical SMILES for 4-(3,5-dimethylheptan-4-yl)-1-[(3-fluoro-3-methylcyclobutyl)methyl]-2-(3-methylbutan-2-yl)cyclohexane is CCC(C)C(C(C)CC)C1CCC(CC2CC(C)(F)C2)C(C(C)C(C)C)C1.
What is the InChIKey of 4-(3,5-dimethylheptan-4-yl)-1-[(3-fluoro-3-methylcyclobutyl)methyl]-2-(3-methylbutan-2-yl)cyclohexane?
The InChIKey is MZMRSLVXQMHEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49F/c1-9-18(5)25(19(6)10-2)23-12-11-22(13-21-15-26(8,27)16-21)24(14-23)20(7)17(3)4/h17-25H,9-16H2,1-8H3.
What are the key properties of 4-(3,5-dimethylheptan-4-yl)-1-[(3-fluoro-3-methylcyclobutyl)methyl]-2-(3-methylbutan-2-yl)cyclohexane?
4-(3,5-dimethylheptan-4-yl)-1-[(3-fluoro-3-methylcyclobutyl)methyl]-2-(3-methylbutan-2-yl)cyclohexane has a molecular weight of 380.68 g/mol, XLogP of 8.55, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylheptan-4-yl)-1-[(3-fluoro-3-methylcyclobutyl)methyl]-2-(3-methylbutan-2-yl)cyclohexane is sourced from PubChem (CID 130242885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).