methyl (7E)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate

C27H35F3O3S — CID 139654202

IUPACmethyl (7E)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate
SMILESCCCCC1(CC)C=C(SCc2cccc(C(F)(F)F)c2)C(=O)/C1=C/CCCCCC(=O)OC
InChIInChI=1S/C27H35F3O3S/c1-4-6-16-26(5-2)18-23(34-19-20-12-11-13-21(17-20)27(28,29)30)25(32)22(26)14-9-7-8-10-15-24(31)33-3/h11-14,17-18H,4-10,15-16,19H2,1-3H3/b22-14-
InChIKeyVEKLZAMELQECRW-HMAPJEAMSA-N
MW496.64 g/mol
LogP8.04
Rot. Bonds13

About methyl (7E)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate

methyl (7E)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate (PubChem CID 139654202) has the molecular formula C27H35F3O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is methyl (7E)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate.

Molecular Properties

Compound Namemethyl (7E)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate
PubChem CID139654202
Molecular FormulaC27H35F3O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Namemethyl (7E)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate
SMILESCCCCC1(CC)C=C(SCc2cccc(C(F)(F)F)c2)C(=O)/C1=C/CCCCCC(=O)OC
InChIInChI=1S/C27H35F3O3S/c1-4-6-16-26(5-2)18-23(34-19-20-12-11-13-21(17-20)27(28,29)30)25(32)22(26)14-9-7-8-10-15-24(31)33-3/h11-14,17-18H,4-10,15-16,19H2,1-3H3/b22-14-
InChIKeyVEKLZAMELQECRW-HMAPJEAMSA-N
XLogP8.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (7E)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate?
The IUPAC name of methyl (7E)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate (CID 139654202) is methyl (7E)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate.
What is the SMILES notation for methyl (7E)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate?
The canonical SMILES for methyl (7E)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate is CCCCC1(CC)C=C(SCc2cccc(C(F)(F)F)c2)C(=O)/C1=C/CCCCCC(=O)OC.
What is the InChIKey of methyl (7E)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate?
The InChIKey is VEKLZAMELQECRW-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H35F3O3S/c1-4-6-16-26(5-2)18-23(34-19-20-12-11-13-21(17-20)27(28,29)30)25(32)22(26)14-9-7-8-10-15-24(31)33-3/h11-14,17-18H,4-10,15-16,19H2,1-3H3/b22-14-.
What are the key properties of methyl (7E)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate?
methyl (7E)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate has a molecular weight of 496.64 g/mol, XLogP of 8.04, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7E)-7-[2-butyl-2-ethyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]cyclopent-3-en-1-ylidene]heptanoate is sourced from PubChem (CID 139654202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).