(7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one

C28H47FO — CID 18633669

IUPAC(7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCC1CCC(C2CCC3(CC2)C(=O)C2(CCC(CCCC)CC2)[C@H]3F)CC1
InChIInChI=1S/C28H47FO/c1-3-5-7-21-9-11-23(12-10-21)24-15-19-28(20-16-24)25(29)27(26(28)30)17-13-22(14-18-27)8-6-4-2/h21-25H,3-20H2,1-2H3/t21?,22?,23?,24?,25-,27?,28?/m1/s1
InChIKeyKBNRYGVKZILEGZ-FLPGLYAVSA-N
MW418.68 g/mol
LogP8.45
Rot. Bonds7

About (7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one

(7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one (PubChem CID 18633669) has the molecular formula C28H47FO and a molecular weight of 418.68 g/mol. Its IUPAC name is (7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one.

Molecular Properties

Compound Name(7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
PubChem CID18633669
Molecular FormulaC28H47FO
Molecular Weight418.68 g/mol
Exact Mass418.36
IUPAC Name(7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCC1CCC(C2CCC3(CC2)C(=O)C2(CCC(CCCC)CC2)[C@H]3F)CC1
InChIInChI=1S/C28H47FO/c1-3-5-7-21-9-11-23(12-10-21)24-15-19-28(20-16-24)25(29)27(26(28)30)17-13-22(14-18-27)8-6-4-2/h21-25H,3-20H2,1-2H3/t21?,22?,23?,24?,25-,27?,28?/m1/s1
InChIKeyKBNRYGVKZILEGZ-FLPGLYAVSA-N
XLogP8.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.68
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one with MolForge

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Related Compounds

3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633493
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
7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633515
7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633553
3,11-bis(4-butylcyclohexyl)-14,14-dichlorodispiro[5.1.58.16]tetradecan-7-one
CID 18633481
11-(4-heptylcyclohexyl)-3-pentyldispiro[5.1.58.16]tetradecan-14-one
CID 18633703
3-butyl-11-(4-butylcyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633672
3,11-didecoxy-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633579
7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one
CID 18633609
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

Frequently Asked Questions

What is the IUPAC name of (7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The IUPAC name of (7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one (CID 18633669) is (7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one.
What is the SMILES notation for (7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The canonical SMILES for (7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one is CCCCC1CCC(C2CCC3(CC2)C(=O)C2(CCC(CCCC)CC2)[C@H]3F)CC1.
What is the InChIKey of (7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The InChIKey is KBNRYGVKZILEGZ-FLPGLYAVSA-N. The full InChI is InChI=1S/C28H47FO/c1-3-5-7-21-9-11-23(12-10-21)24-15-19-28(20-16-24)25(29)27(26(28)30)17-13-22(14-18-27)8-6-4-2/h21-25H,3-20H2,1-2H3/t21?,22?,23?,24?,25-,27?,28?/m1/s1.
What are the key properties of (7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
(7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one has a molecular weight of 418.68 g/mol, XLogP of 8.45, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one is sourced from PubChem (CID 18633669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).