[4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate

C24H33F5O2 — CID 20615145

IUPAC[4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate
SMILESCCCC1CC=C(C2CCC(C3=CCC(OC(=O)C(F)(F)C(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C24H33F5O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)31-22(30)23(25,26)24(27,28)29/h6,12,16,18-19,21H,2-5,7-11,13-15H2,1H3
InChIKeyQGDMCBGOLOGARE-UHFFFAOYSA-N
MW448.52 g/mol
LogP7.54
Rot. Bonds6

About [4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate

[4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 20615145) has the molecular formula C24H33F5O2 and a molecular weight of 448.52 g/mol. Its IUPAC name is [4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID20615145
Molecular FormulaC24H33F5O2
Molecular Weight448.52 g/mol
Exact Mass448.24
IUPAC Name[4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate
SMILESCCCC1CC=C(C2CCC(C3=CCC(OC(=O)C(F)(F)C(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C24H33F5O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)31-22(30)23(25,26)24(27,28)29/h6,12,16,18-19,21H,2-5,7-11,13-15H2,1H3
InChIKeyQGDMCBGOLOGARE-UHFFFAOYSA-N
XLogP7.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate with MolForge

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Launch Full Analysis

Related Compounds

4-butoxy-1-(4-propylcyclohexyl)cyclohexene
CID 139714691
[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 20615039
[(4R)-4-propylcyclohexen-1-yl]methanol
CID 163783069
5-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohex-3-en-1-yl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
CID 122578044
1,1,1-trifluoro-4-(4-propoxycyclohex-3-en-1-yl)butan-2-one
CID 162598729
methyl 4-[4-(4-propylcyclohexyl)phenyl]cyclohexene-1-carboxylate
CID 19986650
1,3-difluoro-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-(4-propylcyclohexyl)benzene
CID 18979654
1-(4-methylcyclohexyl)-4-(4-propylcyclohexen-1-yl)benzene
CID 20538302
(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 2,2,3,3,3-pentafluoropropanoate
CID 91740074
4-hexylcyclohexene-1-carboxylic acid
CID 3093761
N-methyl-N-[4-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]cyclohexyl]cyclohexyl]prop-2-enamide
CID 135214899
[3-fluoro-4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl]phenyl] 2,6-difluoro-4-propylbenzoate
CID 20615024

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate (CID 20615145) is [4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate is CCCC1CC=C(C2CCC(C3=CCC(OC(=O)C(F)(F)C(F)(F)F)CC3)CC2)CC1.
What is the InChIKey of [4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is QGDMCBGOLOGARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F5O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)31-22(30)23(25,26)24(27,28)29/h6,12,16,18-19,21H,2-5,7-11,13-15H2,1H3.
What are the key properties of [4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate?
[4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 448.52 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-propylcyclohexen-1-yl)cyclohexyl]cyclohex-3-en-1-yl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 20615145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).