methyl 3-[1-[(3R)-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenoxy]cyclopentene-1-carboxylate

C17H16F6O3 — CID 162600090

IUPACmethyl 3-[1-[(3R)-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenoxy]cyclopentene-1-carboxylate
SMILESC=C(OC1C=C(C(=O)OC)CC1)C1=C[C@H](C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C17H16F6O3/c1-9(26-14-4-3-10(7-14)15(24)25-2)11-5-12(16(18,19)20)8-13(6-11)17(21,22)23/h5-7,12,14H,1,3-4,8H2,2H3/t12-,14?/m0/s1
InChIKeyGGKZNOMXIDFALE-NBFOIZRFSA-N
MW382.30 g/mol
LogP4.78
Rot. Bonds4

About methyl 3-[1-[(3R)-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenoxy]cyclopentene-1-carboxylate

methyl 3-[1-[(3R)-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenoxy]cyclopentene-1-carboxylate (PubChem CID 162600090) has the molecular formula C17H16F6O3 and a molecular weight of 382.30 g/mol. Its IUPAC name is methyl 3-[1-[(3R)-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenoxy]cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-[(3R)-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenoxy]cyclopentene-1-carboxylate
PubChem CID162600090
Molecular FormulaC17H16F6O3
Molecular Weight382.30 g/mol
Exact Mass382.10
IUPAC Namemethyl 3-[1-[(3R)-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenoxy]cyclopentene-1-carboxylate
SMILESC=C(OC1C=C(C(=O)OC)CC1)C1=C[C@H](C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C17H16F6O3/c1-9(26-14-4-3-10(7-14)15(24)25-2)11-5-12(16(18,19)20)8-13(6-11)17(21,22)23/h5-7,12,14H,1,3-4,8H2,2H3/t12-,14?/m0/s1
InChIKeyGGKZNOMXIDFALE-NBFOIZRFSA-N
XLogP4.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(3R)-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenoxy]cyclopentene-1-carboxylate?
The IUPAC name of methyl 3-[1-[(3R)-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenoxy]cyclopentene-1-carboxylate (CID 162600090) is methyl 3-[1-[(3R)-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenoxy]cyclopentene-1-carboxylate.
What is the SMILES notation for methyl 3-[1-[(3R)-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenoxy]cyclopentene-1-carboxylate?
The canonical SMILES for methyl 3-[1-[(3R)-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenoxy]cyclopentene-1-carboxylate is C=C(OC1C=C(C(=O)OC)CC1)C1=C[C@H](C(F)(F)F)CC(C(F)(F)F)=C1.
What is the InChIKey of methyl 3-[1-[(3R)-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenoxy]cyclopentene-1-carboxylate?
The InChIKey is GGKZNOMXIDFALE-NBFOIZRFSA-N. The full InChI is InChI=1S/C17H16F6O3/c1-9(26-14-4-3-10(7-14)15(24)25-2)11-5-12(16(18,19)20)8-13(6-11)17(21,22)23/h5-7,12,14H,1,3-4,8H2,2H3/t12-,14?/m0/s1.
What are the key properties of methyl 3-[1-[(3R)-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenoxy]cyclopentene-1-carboxylate?
methyl 3-[1-[(3R)-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenoxy]cyclopentene-1-carboxylate has a molecular weight of 382.30 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(3R)-3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenoxy]cyclopentene-1-carboxylate is sourced from PubChem (CID 162600090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).