(1-ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate

C18H25F3O4 — CID 58758069

IUPAC(1-ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate
SMILESC=C(C(=O)OC1CCC(C(=O)OC2(CC)CCCC2)CC1)C(F)(F)F
InChIInChI=1S/C18H25F3O4/c1-3-17(10-4-5-11-17)25-16(23)13-6-8-14(9-7-13)24-15(22)12(2)18(19,20)21/h13-14H,2-11H2,1H3
InChIKeyQSHPJHXMWDAWDY-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.47
Rot. Bonds5

About (1-ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate

(1-ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate (PubChem CID 58758069) has the molecular formula C18H25F3O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate
PubChem CID58758069
Molecular FormulaC18H25F3O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name(1-ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate
SMILESC=C(C(=O)OC1CCC(C(=O)OC2(CC)CCCC2)CC1)C(F)(F)F
InChIInChI=1S/C18H25F3O4/c1-3-17(10-4-5-11-17)25-16(23)13-6-8-14(9-7-13)24-15(22)12(2)18(19,20)21/h13-14H,2-11H2,1H3
InChIKeyQSHPJHXMWDAWDY-UHFFFAOYSA-N
XLogP4.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
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 (1-ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate?
The IUPAC name of (1-ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate (CID 58758069) is (1-ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate.
What is the SMILES notation for (1-ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate?
The canonical SMILES for (1-ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate is C=C(C(=O)OC1CCC(C(=O)OC2(CC)CCCC2)CC1)C(F)(F)F.
What is the InChIKey of (1-ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate?
The InChIKey is QSHPJHXMWDAWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O4/c1-3-17(10-4-5-11-17)25-16(23)13-6-8-14(9-7-13)24-15(22)12(2)18(19,20)21/h13-14H,2-11H2,1H3.
What are the key properties of (1-ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate?
(1-ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 4-[2-(trifluoromethyl)prop-2-enoyloxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58758069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).