(6E)-6-(fluoromethylidene)-2,2,3,4,4-pentamethylcyclohexan-1-one

C12H19FO — CID 134969762

IUPAC(6E)-6-(fluoromethylidene)-2,2,3,4,4-pentamethylcyclohexan-1-one
SMILESCC1C(C)(C)C/C(=C\F)C(=O)C1(C)C
InChIInChI=1S/C12H19FO/c1-8-11(2,3)6-9(7-13)10(14)12(8,4)5/h7-8H,6H2,1-5H3/b9-7+
InChIKeyRTCTVAUNFJMKMN-VQHVLOKHSA-N
MW198.28 g/mol
LogP3.50
Rot. Bonds

About (6E)-6-(fluoromethylidene)-2,2,3,4,4-pentamethylcyclohexan-1-one

(6E)-6-(fluoromethylidene)-2,2,3,4,4-pentamethylcyclohexan-1-one (PubChem CID 134969762) has the molecular formula C12H19FO and a molecular weight of 198.28 g/mol. Its IUPAC name is (6E)-6-(fluoromethylidene)-2,2,3,4,4-pentamethylcyclohexan-1-one.

Molecular Properties

Compound Name(6E)-6-(fluoromethylidene)-2,2,3,4,4-pentamethylcyclohexan-1-one
PubChem CID134969762
Molecular FormulaC12H19FO
Molecular Weight198.28 g/mol
Exact Mass198.14
IUPAC Name(6E)-6-(fluoromethylidene)-2,2,3,4,4-pentamethylcyclohexan-1-one
SMILESCC1C(C)(C)C/C(=C\F)C(=O)C1(C)C
InChIInChI=1S/C12H19FO/c1-8-11(2,3)6-9(7-13)10(14)12(8,4)5/h7-8H,6H2,1-5H3/b9-7+
InChIKeyRTCTVAUNFJMKMN-VQHVLOKHSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-(fluoromethylidene)-2,2,3,4,4-pentamethylcyclohexan-1-one?
The IUPAC name of (6E)-6-(fluoromethylidene)-2,2,3,4,4-pentamethylcyclohexan-1-one (CID 134969762) is (6E)-6-(fluoromethylidene)-2,2,3,4,4-pentamethylcyclohexan-1-one.
What is the SMILES notation for (6E)-6-(fluoromethylidene)-2,2,3,4,4-pentamethylcyclohexan-1-one?
The canonical SMILES for (6E)-6-(fluoromethylidene)-2,2,3,4,4-pentamethylcyclohexan-1-one is CC1C(C)(C)C/C(=C\F)C(=O)C1(C)C.
What is the InChIKey of (6E)-6-(fluoromethylidene)-2,2,3,4,4-pentamethylcyclohexan-1-one?
The InChIKey is RTCTVAUNFJMKMN-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H19FO/c1-8-11(2,3)6-9(7-13)10(14)12(8,4)5/h7-8H,6H2,1-5H3/b9-7+.
What are the key properties of (6E)-6-(fluoromethylidene)-2,2,3,4,4-pentamethylcyclohexan-1-one?
(6E)-6-(fluoromethylidene)-2,2,3,4,4-pentamethylcyclohexan-1-one has a molecular weight of 198.28 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(fluoromethylidene)-2,2,3,4,4-pentamethylcyclohexan-1-one is sourced from PubChem (CID 134969762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).