(1R,4E,8S)-9-[2-(2-fluoro-2-methylpropoxy)-2-methylpropyl]bicyclo[6.1.0]non-4-ene

C17H29FO — CID 154936640

IUPAC(1R,4E,8S)-9-[2-(2-fluoro-2-methylpropoxy)-2-methylpropyl]bicyclo[6.1.0]non-4-ene
SMILESCC(C)(F)COC(C)(C)CC1[C@H]2CC/C=C\CC[C@@H]12
InChIInChI=1S/C17H29FO/c1-16(2,18)12-19-17(3,4)11-15-13-9-7-5-6-8-10-14(13)15/h5-6,13-15H,7-12H2,1-4H3/b6-5-/t13-,14+,15?
InChIKeyILPZWUQCAXCTFL-CYHPNZPZSA-N
MW268.42 g/mol
LogP4.91
Rot. Bonds5

About (1R,4E,8S)-9-[2-(2-fluoro-2-methylpropoxy)-2-methylpropyl]bicyclo[6.1.0]non-4-ene

(1R,4E,8S)-9-[2-(2-fluoro-2-methylpropoxy)-2-methylpropyl]bicyclo[6.1.0]non-4-ene (PubChem CID 154936640) has the molecular formula C17H29FO and a molecular weight of 268.42 g/mol. Its IUPAC name is (1R,4E,8S)-9-[2-(2-fluoro-2-methylpropoxy)-2-methylpropyl]bicyclo[6.1.0]non-4-ene.

Molecular Properties

Compound Name(1R,4E,8S)-9-[2-(2-fluoro-2-methylpropoxy)-2-methylpropyl]bicyclo[6.1.0]non-4-ene
PubChem CID154936640
Molecular FormulaC17H29FO
Molecular Weight268.42 g/mol
Exact Mass268.22
IUPAC Name(1R,4E,8S)-9-[2-(2-fluoro-2-methylpropoxy)-2-methylpropyl]bicyclo[6.1.0]non-4-ene
SMILESCC(C)(F)COC(C)(C)CC1[C@H]2CC/C=C\CC[C@@H]12
InChIInChI=1S/C17H29FO/c1-16(2,18)12-19-17(3,4)11-15-13-9-7-5-6-8-10-14(13)15/h5-6,13-15H,7-12H2,1-4H3/b6-5-/t13-,14+,15?
InChIKeyILPZWUQCAXCTFL-CYHPNZPZSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,4E,8S)-9-[2-(2-fluoro-2-methylpropoxy)-2-methylpropyl]bicyclo[6.1.0]non-4-ene?
The IUPAC name of (1R,4E,8S)-9-[2-(2-fluoro-2-methylpropoxy)-2-methylpropyl]bicyclo[6.1.0]non-4-ene (CID 154936640) is (1R,4E,8S)-9-[2-(2-fluoro-2-methylpropoxy)-2-methylpropyl]bicyclo[6.1.0]non-4-ene.
What is the SMILES notation for (1R,4E,8S)-9-[2-(2-fluoro-2-methylpropoxy)-2-methylpropyl]bicyclo[6.1.0]non-4-ene?
The canonical SMILES for (1R,4E,8S)-9-[2-(2-fluoro-2-methylpropoxy)-2-methylpropyl]bicyclo[6.1.0]non-4-ene is CC(C)(F)COC(C)(C)CC1[C@H]2CC/C=C\CC[C@@H]12.
What is the InChIKey of (1R,4E,8S)-9-[2-(2-fluoro-2-methylpropoxy)-2-methylpropyl]bicyclo[6.1.0]non-4-ene?
The InChIKey is ILPZWUQCAXCTFL-CYHPNZPZSA-N. The full InChI is InChI=1S/C17H29FO/c1-16(2,18)12-19-17(3,4)11-15-13-9-7-5-6-8-10-14(13)15/h5-6,13-15H,7-12H2,1-4H3/b6-5-/t13-,14+,15?.
What are the key properties of (1R,4E,8S)-9-[2-(2-fluoro-2-methylpropoxy)-2-methylpropyl]bicyclo[6.1.0]non-4-ene?
(1R,4E,8S)-9-[2-(2-fluoro-2-methylpropoxy)-2-methylpropyl]bicyclo[6.1.0]non-4-ene has a molecular weight of 268.42 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,8S)-9-[2-(2-fluoro-2-methylpropoxy)-2-methylpropyl]bicyclo[6.1.0]non-4-ene is sourced from PubChem (CID 154936640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).