1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone

C17H27FO2 — CID 118018282

IUPAC1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone
SMILESCCO[C@@H]1C[C@H](C(C)=O)C[C@H](C)[C@@H]1C1=CCC(F)CC1
InChIInChI=1S/C17H27FO2/c1-4-20-16-10-14(12(3)19)9-11(2)17(16)13-5-7-15(18)8-6-13/h5,11,14-17H,4,6-10H2,1-3H3/t11-,14+,15?,16+,17+/m0/s1
InChIKeyDBHNOJRWVDHQEN-YWASXSSWSA-N
MW282.40 g/mol
LogP4.09
Rot. Bonds4

About 1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone

1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone (PubChem CID 118018282) has the molecular formula C17H27FO2 and a molecular weight of 282.40 g/mol. Its IUPAC name is 1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone
PubChem CID118018282
Molecular FormulaC17H27FO2
Molecular Weight282.40 g/mol
Exact Mass282.20
IUPAC Name1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone
SMILESCCO[C@@H]1C[C@H](C(C)=O)C[C@H](C)[C@@H]1C1=CCC(F)CC1
InChIInChI=1S/C17H27FO2/c1-4-20-16-10-14(12(3)19)9-11(2)17(16)13-5-7-15(18)8-6-13/h5,11,14-17H,4,6-10H2,1-3H3/t11-,14+,15?,16+,17+/m0/s1
InChIKeyDBHNOJRWVDHQEN-YWASXSSWSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.09
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 1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone?
The IUPAC name of 1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone (CID 118018282) is 1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone.
What is the SMILES notation for 1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone?
The canonical SMILES for 1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone is CCO[C@@H]1C[C@H](C(C)=O)C[C@H](C)[C@@H]1C1=CCC(F)CC1.
What is the InChIKey of 1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone?
The InChIKey is DBHNOJRWVDHQEN-YWASXSSWSA-N. The full InChI is InChI=1S/C17H27FO2/c1-4-20-16-10-14(12(3)19)9-11(2)17(16)13-5-7-15(18)8-6-13/h5,11,14-17H,4,6-10H2,1-3H3/t11-,14+,15?,16+,17+/m0/s1.
What are the key properties of 1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone?
1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone has a molecular weight of 282.40 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,4R,5S)-3-ethoxy-4-(4-fluorocyclohexen-1-yl)-5-methylcyclohexyl]ethanone is sourced from PubChem (CID 118018282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).