1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-methylcyclohexen-1-yl]propan-1-one

C16H23FO — CID 118018355

IUPAC1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-methylcyclohexen-1-yl]propan-1-one
SMILESCCC(=O)C1=CC[C@H](C2=CC[C@H](F)CC2)C[C@@H]1C
InChIInChI=1S/C16H23FO/c1-3-16(18)15-9-6-13(10-11(15)2)12-4-7-14(17)8-5-12/h4,9,11,13-14H,3,5-8,10H2,1-2H3/t11-,13-,14-/m0/s1
InChIKeyAZFZOJOISXSKAB-UBHSHLNASA-N
MW250.36 g/mol
LogP4.39
Rot. Bonds3

About 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-methylcyclohexen-1-yl]propan-1-one

1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-methylcyclohexen-1-yl]propan-1-one (PubChem CID 118018355) has the molecular formula C16H23FO and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-methylcyclohexen-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-methylcyclohexen-1-yl]propan-1-one
PubChem CID118018355
Molecular FormulaC16H23FO
Molecular Weight250.36 g/mol
Exact Mass250.17
IUPAC Name1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-methylcyclohexen-1-yl]propan-1-one
SMILESCCC(=O)C1=CC[C@H](C2=CC[C@H](F)CC2)C[C@@H]1C
InChIInChI=1S/C16H23FO/c1-3-16(18)15-9-6-13(10-11(15)2)12-4-7-14(17)8-5-12/h4,9,11,13-14H,3,5-8,10H2,1-2H3/t11-,13-,14-/m0/s1
InChIKeyAZFZOJOISXSKAB-UBHSHLNASA-N
XLogP4.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 5374527
CID 5374527
CID 6987
CID 6987
CID 107561
CID 107561
CID 92606
CID 92606
CID 61362
CID 61362
CID 521267
CID 521267
CID 32052
CID 32052
CID 6432475
CID 6432475
CID 101175
CID 101175
CID 1616260
CID 1616260
CID 10363
CID 10363
CID 107372
CID 107372

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-methylcyclohexen-1-yl]propan-1-one?
The IUPAC name of 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-methylcyclohexen-1-yl]propan-1-one (CID 118018355) is 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-methylcyclohexen-1-yl]propan-1-one.
What is the SMILES notation for 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-methylcyclohexen-1-yl]propan-1-one?
The canonical SMILES for 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-methylcyclohexen-1-yl]propan-1-one is CCC(=O)C1=CC[C@H](C2=CC[C@H](F)CC2)C[C@@H]1C.
What is the InChIKey of 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-methylcyclohexen-1-yl]propan-1-one?
The InChIKey is AZFZOJOISXSKAB-UBHSHLNASA-N. The full InChI is InChI=1S/C16H23FO/c1-3-16(18)15-9-6-13(10-11(15)2)12-4-7-14(17)8-5-12/h4,9,11,13-14H,3,5-8,10H2,1-2H3/t11-,13-,14-/m0/s1.
What are the key properties of 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-methylcyclohexen-1-yl]propan-1-one?
1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-methylcyclohexen-1-yl]propan-1-one has a molecular weight of 250.36 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-methylcyclohexen-1-yl]propan-1-one is sourced from PubChem (CID 118018355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).