4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate

C30H43F5O7 — CID 89281332

IUPAC4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate
SMILESC=C(C)C(=O)OCCCOC(=O)CCC(=O)OC1CCC(C2CCC(C3CC(F)C(OC(F)(F)F)C(F)C3)CC2)CC1
InChIInChI=1S/C30H43F5O7/c1-18(2)29(38)40-15-3-14-39-26(36)12-13-27(37)41-23-10-8-20(9-11-23)19-4-6-21(7-5-19)22-16-24(31)28(25(32)17-22)42-30(33,34)35/h19-25,28H,1,3-17H2,2H3
InChIKeyDVQQHTGNZJVVND-UHFFFAOYSA-N
MW610.66 g/mol
LogP6.72
Rot. Bonds12

About 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate

4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate (PubChem CID 89281332) has the molecular formula C30H43F5O7 and a molecular weight of 610.66 g/mol. Its IUPAC name is 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate.

Molecular Properties

Compound Name4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate
PubChem CID89281332
Molecular FormulaC30H43F5O7
Molecular Weight610.66 g/mol
Exact Mass610.29
IUPAC Name4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate
SMILESC=C(C)C(=O)OCCCOC(=O)CCC(=O)OC1CCC(C2CCC(C3CC(F)C(OC(F)(F)F)C(F)C3)CC2)CC1
InChIInChI=1S/C30H43F5O7/c1-18(2)29(38)40-15-3-14-39-26(36)12-13-27(37)41-23-10-8-20(9-11-23)19-4-6-21(7-5-19)22-16-24(31)28(25(32)17-22)42-30(33,34)35/h19-25,28H,1,3-17H2,2H3
InChIKeyDVQQHTGNZJVVND-UHFFFAOYSA-N
XLogP6.72
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate with MolForge

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Related Compounds

4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 58609067
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
CID 58152920
1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 166506025
5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 59746087
2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
CID 58942580
1-O-cyclohexyl 5-O-[4-(2-methylprop-2-enoyloxy)butyl] 2,2,3,3,4,4-hexafluoropentanedioate
CID 88577906
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
CID 59532922
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
CID 137081739
CID 137081739
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate?
The IUPAC name of 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate (CID 89281332) is 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate.
What is the SMILES notation for 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate?
The canonical SMILES for 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate is C=C(C)C(=O)OCCCOC(=O)CCC(=O)OC1CCC(C2CCC(C3CC(F)C(OC(F)(F)F)C(F)C3)CC2)CC1.
What is the InChIKey of 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate?
The InChIKey is DVQQHTGNZJVVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F5O7/c1-18(2)29(38)40-15-3-14-39-26(36)12-13-27(37)41-23-10-8-20(9-11-23)19-4-6-21(7-5-19)22-16-24(31)28(25(32)17-22)42-30(33,34)35/h19-25,28H,1,3-17H2,2H3.
What are the key properties of 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate?
4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate has a molecular weight of 610.66 g/mol, XLogP of 6.72, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate is sourced from PubChem (CID 89281332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).