(2Z,4E)-3-methyl-5-[(1R,4S)-2,6,6-trimethyl-4-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-ynoxy]cyclohex-2-en-1-yl]penta-2,4-dienoic acid

C24H27F5O3S — CID 131979053

About (2Z,4E)-3-methyl-5-[(1R,4S)-2,6,6-trimethyl-4-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-ynoxy]cyclohex-2-en-1-yl]penta-2,4-dienoic acid

(2Z,4E)-3-methyl-5-[(1R,4S)-2,6,6-trimethyl-4-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-ynoxy]cyclohex-2-en-1-yl]penta-2,4-dienoic acid (PubChem CID 131979053) has the molecular formula C24H27F5O3S and a molecular weight of 490.53 g/mol. Its IUPAC name is (2Z,4E)-3-methyl-5-[(1R,4S)-2,6,6-trimethyl-4-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-ynoxy]cyclohex-2-en-1-yl]penta-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2Z,4E)-3-methyl-5-[(1R,4S)-2,6,6-trimethyl-4-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-ynoxy]cyclohex-2-en-1-yl]penta-2,4-dienoic acid
• PubChem CID: 131979053
• Molecular Formula: C24H27F5O3S
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.16
• IUPAC Name: (2Z,4E)-3-methyl-5-[(1R,4S)-2,6,6-trimethyl-4-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-ynoxy]cyclohex-2-en-1-yl]penta-2,4-dienoic acid
• SMILES: CC1=C[C@@H](OCC#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC(C)(C)[C@H]1/C=C/C(C)=C\C(=O)O
• InChI: InChI=1S/C24H27F5O3S/c1-17(14-23(30)31)7-12-22-18(2)15-20(16-24(22,3)4)32-13-5-6-19-8-10-21(11-9-19)33(25,26,27,28)29/h7-12,14-15,20,22H,13,16H2,1-4H3,(H,30,31)/b12-7+,17-14-/t20-,22+/m1/s1
• InChIKey: XGEKSDQSDMBCGU-UXHJOCLCSA-N
• XLogP: 7.66
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-methyl-5-[(1R,4S)-2,6,6-trimethyl-4-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-ynoxy]cyclohex-2-en-1-yl]penta-2,4-dienoic acid?

The IUPAC name of (2Z,4E)-3-methyl-5-[(1R,4S)-2,6,6-trimethyl-4-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-ynoxy]cyclohex-2-en-1-yl]penta-2,4-dienoic acid (CID 131979053) is (2Z,4E)-3-methyl-5-[(1R,4S)-2,6,6-trimethyl-4-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-ynoxy]cyclohex-2-en-1-yl]penta-2,4-dienoic acid.

What is the SMILES notation for (2Z,4E)-3-methyl-5-[(1R,4S)-2,6,6-trimethyl-4-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-ynoxy]cyclohex-2-en-1-yl]penta-2,4-dienoic acid?

The canonical SMILES for (2Z,4E)-3-methyl-5-[(1R,4S)-2,6,6-trimethyl-4-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-ynoxy]cyclohex-2-en-1-yl]penta-2,4-dienoic acid is CC1=C[C@@H](OCC#Cc2ccc(S(F)(F)(F)(F)F)cc2)CC(C)(C)[C@H]1/C=C/C(C)=C\C(=O)O.

What is the InChIKey of (2Z,4E)-3-methyl-5-[(1R,4S)-2,6,6-trimethyl-4-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-ynoxy]cyclohex-2-en-1-yl]penta-2,4-dienoic acid?

The InChIKey is XGEKSDQSDMBCGU-UXHJOCLCSA-N. The full InChI is InChI=1S/C24H27F5O3S/c1-17(14-23(30)31)7-12-22-18(2)15-20(16-24(22,3)4)32-13-5-6-19-8-10-21(11-9-19)33(25,26,27,28)29/h7-12,14-15,20,22H,13,16H2,1-4H3,(H,30,31)/b12-7+,17-14-/t20-,22+/m1/s1.

What are the key properties of (2Z,4E)-3-methyl-5-[(1R,4S)-2,6,6-trimethyl-4-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-ynoxy]cyclohex-2-en-1-yl]penta-2,4-dienoic acid?

(2Z,4E)-3-methyl-5-[(1R,4S)-2,6,6-trimethyl-4-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-ynoxy]cyclohex-2-en-1-yl]penta-2,4-dienoic acid has a molecular weight of 490.53 g/mol, XLogP of 7.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-3-methyl-5-[(1R,4S)-2,6,6-trimethyl-4-[3-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-ynoxy]cyclohex-2-en-1-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 131979053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).