5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C18H25F3O3 — CID 70558086

IUPAC5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(C(=O)/C=C/C1C(C)CC2OC(=O)CC21)C(F)(F)F
InChIInChI=1S/C18H25F3O3/c1-4-5-8-17(3,18(19,20)21)15(22)7-6-12-11(2)9-14-13(12)10-16(23)24-14/h6-7,11-14H,4-5,8-10H2,1-3H3/b7-6+
InChIKeyIMQURSLFRLWPSL-VOTSOKGWSA-N
MW346.39 g/mol
LogP4.46
Rot. Bonds6

About 5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70558086) has the molecular formula C18H25F3O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70558086
Molecular FormulaC18H25F3O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(C)(C(=O)/C=C/C1C(C)CC2OC(=O)CC21)C(F)(F)F
InChIInChI=1S/C18H25F3O3/c1-4-5-8-17(3,18(19,20)21)15(22)7-6-12-11(2)9-14-13(12)10-16(23)24-14/h6-7,11-14H,4-5,8-10H2,1-3H3/b7-6+
InChIKeyIMQURSLFRLWPSL-VOTSOKGWSA-N
XLogP4.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of 5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70558086) is 5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCC(C)(C(=O)/C=C/C1C(C)CC2OC(=O)CC21)C(F)(F)F.
What is the InChIKey of 5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is IMQURSLFRLWPSL-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H25F3O3/c1-4-5-8-17(3,18(19,20)21)15(22)7-6-12-11(2)9-14-13(12)10-16(23)24-14/h6-7,11-14H,4-5,8-10H2,1-3H3/b7-6+.
What are the key properties of 5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 346.39 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70558086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).