[(E,3S)-5-cyclohexa-1,3-dien-1-yl-1-[(1R,2R)-2-[(Z)-hex-2-enyl]-3-oxocyclopentyl]pent-1-en-3-yl] hypofluorite

C22H31FO2 — CID 145298432

IUPAC[(E,3S)-5-cyclohexa-1,3-dien-1-yl-1-[(1R,2R)-2-[(Z)-hex-2-enyl]-3-oxocyclopentyl]pent-1-en-3-yl] hypofluorite
SMILESCCC/C=C\C[C@H]1C(=O)CC[C@@H]1/C=C/[C@H](CCC1=CC=CCC1)OF
InChIInChI=1S/C22H31FO2/c1-2-3-4-8-11-21-19(14-17-22(21)24)13-16-20(25-23)15-12-18-9-6-5-7-10-18/h4-6,8-9,13,16,19-21H,2-3,7,10-12,14-15,17H2,1H3/b8-4-,16-13+/t19-,20-,21+/m0/s1
InChIKeyRJVPXBDFZMCIJQ-TWZARAMFSA-N
MW346.49 g/mol
LogP6.21
Rot. Bonds10

About [(E,3S)-5-cyclohexa-1,3-dien-1-yl-1-[(1R,2R)-2-[(Z)-hex-2-enyl]-3-oxocyclopentyl]pent-1-en-3-yl] hypofluorite

[(E,3S)-5-cyclohexa-1,3-dien-1-yl-1-[(1R,2R)-2-[(Z)-hex-2-enyl]-3-oxocyclopentyl]pent-1-en-3-yl] hypofluorite (PubChem CID 145298432) has the molecular formula C22H31FO2 and a molecular weight of 346.49 g/mol. Its IUPAC name is [(E,3S)-5-cyclohexa-1,3-dien-1-yl-1-[(1R,2R)-2-[(Z)-hex-2-enyl]-3-oxocyclopentyl]pent-1-en-3-yl] hypofluorite.

Molecular Properties

Compound Name[(E,3S)-5-cyclohexa-1,3-dien-1-yl-1-[(1R,2R)-2-[(Z)-hex-2-enyl]-3-oxocyclopentyl]pent-1-en-3-yl] hypofluorite
PubChem CID145298432
Molecular FormulaC22H31FO2
Molecular Weight346.49 g/mol
Exact Mass346.23
IUPAC Name[(E,3S)-5-cyclohexa-1,3-dien-1-yl-1-[(1R,2R)-2-[(Z)-hex-2-enyl]-3-oxocyclopentyl]pent-1-en-3-yl] hypofluorite
SMILESCCC/C=C\C[C@H]1C(=O)CC[C@@H]1/C=C/[C@H](CCC1=CC=CCC1)OF
InChIInChI=1S/C22H31FO2/c1-2-3-4-8-11-21-19(14-17-22(21)24)13-16-20(25-23)15-12-18-9-6-5-7-10-18/h4-6,8-9,13,16,19-21H,2-3,7,10-12,14-15,17H2,1H3/b8-4-,16-13+/t19-,20-,21+/m0/s1
InChIKeyRJVPXBDFZMCIJQ-TWZARAMFSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 56.21
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 [(E,3S)-5-cyclohexa-1,3-dien-1-yl-1-[(1R,2R)-2-[(Z)-hex-2-enyl]-3-oxocyclopentyl]pent-1-en-3-yl] hypofluorite?
The IUPAC name of [(E,3S)-5-cyclohexa-1,3-dien-1-yl-1-[(1R,2R)-2-[(Z)-hex-2-enyl]-3-oxocyclopentyl]pent-1-en-3-yl] hypofluorite (CID 145298432) is [(E,3S)-5-cyclohexa-1,3-dien-1-yl-1-[(1R,2R)-2-[(Z)-hex-2-enyl]-3-oxocyclopentyl]pent-1-en-3-yl] hypofluorite.
What is the SMILES notation for [(E,3S)-5-cyclohexa-1,3-dien-1-yl-1-[(1R,2R)-2-[(Z)-hex-2-enyl]-3-oxocyclopentyl]pent-1-en-3-yl] hypofluorite?
The canonical SMILES for [(E,3S)-5-cyclohexa-1,3-dien-1-yl-1-[(1R,2R)-2-[(Z)-hex-2-enyl]-3-oxocyclopentyl]pent-1-en-3-yl] hypofluorite is CCC/C=C\C[C@H]1C(=O)CC[C@@H]1/C=C/[C@H](CCC1=CC=CCC1)OF.
What is the InChIKey of [(E,3S)-5-cyclohexa-1,3-dien-1-yl-1-[(1R,2R)-2-[(Z)-hex-2-enyl]-3-oxocyclopentyl]pent-1-en-3-yl] hypofluorite?
The InChIKey is RJVPXBDFZMCIJQ-TWZARAMFSA-N. The full InChI is InChI=1S/C22H31FO2/c1-2-3-4-8-11-21-19(14-17-22(21)24)13-16-20(25-23)15-12-18-9-6-5-7-10-18/h4-6,8-9,13,16,19-21H,2-3,7,10-12,14-15,17H2,1H3/b8-4-,16-13+/t19-,20-,21+/m0/s1.
What are the key properties of [(E,3S)-5-cyclohexa-1,3-dien-1-yl-1-[(1R,2R)-2-[(Z)-hex-2-enyl]-3-oxocyclopentyl]pent-1-en-3-yl] hypofluorite?
[(E,3S)-5-cyclohexa-1,3-dien-1-yl-1-[(1R,2R)-2-[(Z)-hex-2-enyl]-3-oxocyclopentyl]pent-1-en-3-yl] hypofluorite has a molecular weight of 346.49 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-5-cyclohexa-1,3-dien-1-yl-1-[(1R,2R)-2-[(Z)-hex-2-enyl]-3-oxocyclopentyl]pent-1-en-3-yl] hypofluorite is sourced from PubChem (CID 145298432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).