3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one

C46H81FO — CID 18633493

IUPAC3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCCCCCC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(CCCCCCCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C46H81FO/c1-3-5-7-9-11-13-15-17-19-37-21-25-39(26-22-37)41-29-33-45(34-30-41)43(47)46(44(45)48)35-31-42(32-36-46)40-27-23-38(24-28-40)20-18-16-14-12-10-8-6-4-2/h37-43H,3-36H2,1-2H3
InChIKeyWZDYVUVXJCYAOW-UHFFFAOYSA-N
MW669.15 g/mol
LogP14.93
Rot. Bonds20

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

3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one (PubChem CID 18633493) has the molecular formula C46H81FO and a molecular weight of 669.15 g/mol. Its IUPAC name is 3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one.

Molecular Properties

Compound Name3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
PubChem CID18633493
Molecular FormulaC46H81FO
Molecular Weight669.15 g/mol
Exact Mass668.63
IUPAC Name3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCCCCCC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(CCCCCCCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C46H81FO/c1-3-5-7-9-11-13-15-17-19-37-21-25-39(26-22-37)41-29-33-45(34-30-41)43(47)46(44(45)48)35-31-42(32-36-46)40-27-23-38(24-28-40)20-18-16-14-12-10-8-6-4-2/h37-43H,3-36H2,1-2H3
InChIKeyWZDYVUVXJCYAOW-UHFFFAOYSA-N
XLogP14.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.15
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

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
(7R)-3-butyl-11-(4-butylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
CID 18633669
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
11-(4-heptylcyclohexyl)-3-pentyldispiro[5.1.58.16]tetradecan-14-one
CID 18633703
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane
CID 54536291
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
CID 54105459
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
7-fluoro-3,11-dihexoxydispiro[5.1.58.16]tetradecan-14-one
CID 18633609

Frequently Asked Questions

What is the IUPAC name of 3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The IUPAC name of 3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one (CID 18633493) is 3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one.
What is the SMILES notation for 3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The canonical SMILES for 3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one is CCCCCCCCCCC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(CCCCCCCCCC)CC4)CC2)C3F)CC1.
What is the InChIKey of 3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The InChIKey is WZDYVUVXJCYAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H81FO/c1-3-5-7-9-11-13-15-17-19-37-21-25-39(26-22-37)41-29-33-45(34-30-41)43(47)46(44(45)48)35-31-42(32-36-46)40-27-23-38(24-28-40)20-18-16-14-12-10-8-6-4-2/h37-43H,3-36H2,1-2H3.
What are the key properties of 3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one has a molecular weight of 669.15 g/mol, XLogP of 14.93, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(4-decylcyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one is sourced from PubChem (CID 18633493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).