5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate

C31H47F7O4 — CID 144809437

IUPAC5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate
SMILESCOC1CCC(/C=C/C(=O)OC(C)CCC(C)C2CCC(C3CCC(OC(F)(F)C(F)C(F)(F)F)CC3)CC2)C(F)C1
InChIInChI=1S/C31H47F7O4/c1-19(4-5-20(2)41-28(39)17-13-24-12-16-26(40-3)18-27(24)32)21-6-8-22(9-7-21)23-10-14-25(15-11-23)42-31(37,38)29(33)30(34,35)36/h13,17,19-27,29H,4-12,14-16,18H2,1-3H3/b17-13+
InChIKeyRYVAENXRUQFJGD-GHRIWEEISA-N
MW616.70 g/mol
LogP8.92
Rot. Bonds12

About 5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate

5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate (PubChem CID 144809437) has the molecular formula C31H47F7O4 and a molecular weight of 616.70 g/mol. Its IUPAC name is 5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate.

Molecular Properties

Compound Name5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate
PubChem CID144809437
Molecular FormulaC31H47F7O4
Molecular Weight616.70 g/mol
Exact Mass616.34
IUPAC Name5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate
SMILESCOC1CCC(/C=C/C(=O)OC(C)CCC(C)C2CCC(C3CCC(OC(F)(F)C(F)C(F)(F)F)CC3)CC2)C(F)C1
InChIInChI=1S/C31H47F7O4/c1-19(4-5-20(2)41-28(39)17-13-24-12-16-26(40-3)18-27(24)32)21-6-8-22(9-7-21)23-10-14-25(15-11-23)42-31(37,38)29(33)30(34,35)36/h13,17,19-27,29H,4-12,14-16,18H2,1-3H3/b17-13+
InChIKeyRYVAENXRUQFJGD-GHRIWEEISA-N
XLogP8.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate?
The IUPAC name of 5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate (CID 144809437) is 5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate.
What is the SMILES notation for 5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate?
The canonical SMILES for 5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate is COC1CCC(/C=C/C(=O)OC(C)CCC(C)C2CCC(C3CCC(OC(F)(F)C(F)C(F)(F)F)CC3)CC2)C(F)C1.
What is the InChIKey of 5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate?
The InChIKey is RYVAENXRUQFJGD-GHRIWEEISA-N. The full InChI is InChI=1S/C31H47F7O4/c1-19(4-5-20(2)41-28(39)17-13-24-12-16-26(40-3)18-27(24)32)21-6-8-22(9-7-21)23-10-14-25(15-11-23)42-31(37,38)29(33)30(34,35)36/h13,17,19-27,29H,4-12,14-16,18H2,1-3H3/b17-13+.
What are the key properties of 5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate?
5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate has a molecular weight of 616.70 g/mol, XLogP of 8.92, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1,1,2,3,3,3-hexafluoropropoxy)cyclohexyl]cyclohexyl]hexan-2-yl (E)-3-(2-fluoro-4-methoxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 144809437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).