[4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate

C18H29F3O4 — CID 129118748

IUPAC[4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(C)(OC(C)(C)C(C)(O)C(F)(F)F)CC1
InChIInChI=1S/C18H29F3O4/c1-12(2)14(22)24-13-8-7-10-16(5,11-9-13)25-15(3,4)17(6,23)18(19,20)21/h13,23H,1,7-11H2,2-6H3
InChIKeyNXDSGUJUARQCAI-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.31
Rot. Bonds5

About [4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate

[4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate (PubChem CID 129118748) has the molecular formula C18H29F3O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate
PubChem CID129118748
Molecular FormulaC18H29F3O4
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Name[4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(C)(OC(C)(C)C(C)(O)C(F)(F)F)CC1
InChIInChI=1S/C18H29F3O4/c1-12(2)14(22)24-13-8-7-10-16(5,11-9-13)25-15(3,4)17(6,23)18(19,20)21/h13,23H,1,7-11H2,2-6H3
InChIKeyNXDSGUJUARQCAI-UHFFFAOYSA-N
XLogP4.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate?
The IUPAC name of [4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate (CID 129118748) is [4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCC(C)(OC(C)(C)C(C)(O)C(F)(F)F)CC1.
What is the InChIKey of [4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate?
The InChIKey is NXDSGUJUARQCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O4/c1-12(2)14(22)24-13-8-7-10-16(5,11-9-13)25-15(3,4)17(6,23)18(19,20)21/h13,23H,1,7-11H2,2-6H3.
What are the key properties of [4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate?
[4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate has a molecular weight of 366.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-4-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxycycloheptyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).