[5-ethyl-7-(2-fluoro-3,3-dimethyl-4-propan-2-ylcyclobutyl)heptan-2-yl]cyclohexane

C24H45F — CID 167067598

IUPAC[5-ethyl-7-(2-fluoro-3,3-dimethyl-4-propan-2-ylcyclobutyl)heptan-2-yl]cyclohexane
SMILESCCC(CCC(C)C1CCCCC1)CCC1C(F)C(C)(C)C1C(C)C
InChIInChI=1S/C24H45F/c1-7-19(14-13-18(4)20-11-9-8-10-12-20)15-16-21-22(17(2)3)24(5,6)23(21)25/h17-23H,7-16H2,1-6H3
InChIKeyVBZIZKQSAXXYSQ-UHFFFAOYSA-N
MW352.62 g/mol
LogP8.06
Rot. Bonds9

About [5-ethyl-7-(2-fluoro-3,3-dimethyl-4-propan-2-ylcyclobutyl)heptan-2-yl]cyclohexane

[5-ethyl-7-(2-fluoro-3,3-dimethyl-4-propan-2-ylcyclobutyl)heptan-2-yl]cyclohexane (PubChem CID 167067598) has the molecular formula C24H45F and a molecular weight of 352.62 g/mol. Its IUPAC name is [5-ethyl-7-(2-fluoro-3,3-dimethyl-4-propan-2-ylcyclobutyl)heptan-2-yl]cyclohexane.

Molecular Properties

Compound Name[5-ethyl-7-(2-fluoro-3,3-dimethyl-4-propan-2-ylcyclobutyl)heptan-2-yl]cyclohexane
PubChem CID167067598
Molecular FormulaC24H45F
Molecular Weight352.62 g/mol
Exact Mass352.35
IUPAC Name[5-ethyl-7-(2-fluoro-3,3-dimethyl-4-propan-2-ylcyclobutyl)heptan-2-yl]cyclohexane
SMILESCCC(CCC(C)C1CCCCC1)CCC1C(F)C(C)(C)C1C(C)C
InChIInChI=1S/C24H45F/c1-7-19(14-13-18(4)20-11-9-8-10-12-20)15-16-21-22(17(2)3)24(5,6)23(21)25/h17-23H,7-16H2,1-6H3
InChIKeyVBZIZKQSAXXYSQ-UHFFFAOYSA-N
XLogP8.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.62
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [5-ethyl-7-(2-fluoro-3,3-dimethyl-4-propan-2-ylcyclobutyl)heptan-2-yl]cyclohexane?
The IUPAC name of [5-ethyl-7-(2-fluoro-3,3-dimethyl-4-propan-2-ylcyclobutyl)heptan-2-yl]cyclohexane (CID 167067598) is [5-ethyl-7-(2-fluoro-3,3-dimethyl-4-propan-2-ylcyclobutyl)heptan-2-yl]cyclohexane.
What is the SMILES notation for [5-ethyl-7-(2-fluoro-3,3-dimethyl-4-propan-2-ylcyclobutyl)heptan-2-yl]cyclohexane?
The canonical SMILES for [5-ethyl-7-(2-fluoro-3,3-dimethyl-4-propan-2-ylcyclobutyl)heptan-2-yl]cyclohexane is CCC(CCC(C)C1CCCCC1)CCC1C(F)C(C)(C)C1C(C)C.
What is the InChIKey of [5-ethyl-7-(2-fluoro-3,3-dimethyl-4-propan-2-ylcyclobutyl)heptan-2-yl]cyclohexane?
The InChIKey is VBZIZKQSAXXYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45F/c1-7-19(14-13-18(4)20-11-9-8-10-12-20)15-16-21-22(17(2)3)24(5,6)23(21)25/h17-23H,7-16H2,1-6H3.
What are the key properties of [5-ethyl-7-(2-fluoro-3,3-dimethyl-4-propan-2-ylcyclobutyl)heptan-2-yl]cyclohexane?
[5-ethyl-7-(2-fluoro-3,3-dimethyl-4-propan-2-ylcyclobutyl)heptan-2-yl]cyclohexane has a molecular weight of 352.62 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-7-(2-fluoro-3,3-dimethyl-4-propan-2-ylcyclobutyl)heptan-2-yl]cyclohexane is sourced from PubChem (CID 167067598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).