[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

C38H55F3O5 — CID 147471768

IUPAC[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(CCc1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1)COC(=O)C(=C)C(F)(F)F)C(C)(C)O
InChIInChI=1S/C38H55F3O5/c1-6-7-8-9-28-12-16-31(17-13-28)33-20-22-34(23-21-33)32-18-14-29(15-19-32)10-11-30(24-45-35(42)26(2)37(4,5)44)25-46-36(43)27(3)38(39,40)41/h14-15,18-19,28,30-31,33-34,44H,2-3,6-13,16-17,20-25H2,1,4-5H3
InChIKeyFBXNATRKRITVLW-UHFFFAOYSA-N
MW648.85 g/mol
LogP9.43
Rot. Bonds16

About [4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (PubChem CID 147471768) has the molecular formula C38H55F3O5 and a molecular weight of 648.85 g/mol. Its IUPAC name is [4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.

Molecular Properties

Compound Name[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
PubChem CID147471768
Molecular FormulaC38H55F3O5
Molecular Weight648.85 g/mol
Exact Mass648.40
IUPAC Name[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC(CCc1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1)COC(=O)C(=C)C(F)(F)F)C(C)(C)O
InChIInChI=1S/C38H55F3O5/c1-6-7-8-9-28-12-16-31(17-13-28)33-20-22-34(23-21-33)32-18-14-29(15-19-32)10-11-30(24-45-35(42)26(2)37(4,5)44)25-46-36(43)27(3)38(39,40)41/h14-15,18-19,28,30-31,33-34,44H,2-3,6-13,16-17,20-25H2,1,4-5H3
InChIKeyFBXNATRKRITVLW-UHFFFAOYSA-N
XLogP9.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304393
[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
CID 146659711
[2-[(4-hydroxy-2-methylidenepentanoyl)oxymethyl]-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 4-hydroxy-2-methylidenepentanoate
CID 153034598
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(2-hydroxypropoxymethyl)prop-2-enoate
CID 149296614
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(3-hydroxybutan-2-yloxymethyl)prop-2-enoate
CID 153304332
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 148705700
[2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate
CID 139525265
[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711122
[2-[[2-[(dimethylamino)methyl]-1-hydroxyprop-2-enoxy]methyl]-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 142282403
[4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate
CID 138711035
formaldehyde;methanamine;1-(3-methylbut-3-enyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 142282678

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
The IUPAC name of [4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (CID 147471768) is [4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.
What is the SMILES notation for [4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
The canonical SMILES for [4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is C=C(C(=O)OCC(CCc1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1)COC(=O)C(=C)C(F)(F)F)C(C)(C)O.
What is the InChIKey of [4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
The InChIKey is FBXNATRKRITVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55F3O5/c1-6-7-8-9-28-12-16-31(17-13-28)33-20-22-34(23-21-33)32-18-14-29(15-19-32)10-11-30(24-45-35(42)26(2)37(4,5)44)25-46-36(43)27(3)38(39,40)41/h14-15,18-19,28,30-31,33-34,44H,2-3,6-13,16-17,20-25H2,1,4-5H3.
What are the key properties of [4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?
[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate has a molecular weight of 648.85 g/mol, XLogP of 9.43, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[2-(trifluoromethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 147471768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).