2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate

C22H27FO2 — CID 118707507

IUPAC2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)COC(=O)c2cccc(F)c2)C[C@H]1C(=C)C
InChIInChI=1S/C22H27FO2/c1-6-22(5)11-10-17(13-20(22)15(2)3)16(4)14-25-21(24)18-8-7-9-19(23)12-18/h6-9,12,17,20H,1-2,4,10-11,13-14H2,3,5H3/t17-,20+,22-/m1/s1
InChIKeyAPRRZZPOSUQHHW-PIPMEXSNSA-N
MW342.45 g/mol
LogP5.72
Rot. Bonds6

About 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate

2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate (PubChem CID 118707507) has the molecular formula C22H27FO2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate.

Molecular Properties

Compound Name2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate
PubChem CID118707507
Molecular FormulaC22H27FO2
Molecular Weight342.45 g/mol
Exact Mass342.20
IUPAC Name2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate
SMILESC=C[C@]1(C)CC[C@@H](C(=C)COC(=O)c2cccc(F)c2)C[C@H]1C(=C)C
InChIInChI=1S/C22H27FO2/c1-6-22(5)11-10-17(13-20(22)15(2)3)16(4)14-25-21(24)18-8-7-9-19(23)12-18/h6-9,12,17,20H,1-2,4,10-11,13-14H2,3,5H3/t17-,20+,22-/m1/s1
InChIKeyAPRRZZPOSUQHHW-PIPMEXSNSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.45
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate?
The IUPAC name of 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate (CID 118707507) is 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate.
What is the SMILES notation for 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate?
The canonical SMILES for 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate is C=C[C@]1(C)CC[C@@H](C(=C)COC(=O)c2cccc(F)c2)C[C@H]1C(=C)C.
What is the InChIKey of 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate?
The InChIKey is APRRZZPOSUQHHW-PIPMEXSNSA-N. The full InChI is InChI=1S/C22H27FO2/c1-6-22(5)11-10-17(13-20(22)15(2)3)16(4)14-25-21(24)18-8-7-9-19(23)12-18/h6-9,12,17,20H,1-2,4,10-11,13-14H2,3,5H3/t17-,20+,22-/m1/s1.
What are the key properties of 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate?
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate has a molecular weight of 342.45 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl 3-fluorobenzoate is sourced from PubChem (CID 118707507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).