2-[(E)-but-2-enyl]-6-fluoro-3,3-dimethyl-2H-inden-1-one

C15H17FO — CID 10657210

IUPAC2-[(E)-but-2-enyl]-6-fluoro-3,3-dimethyl-2H-inden-1-one
SMILESC/C=C/CC1C(=O)c2cc(F)ccc2C1(C)C
InChIInChI=1S/C15H17FO/c1-4-5-6-13-14(17)11-9-10(16)7-8-12(11)15(13,2)3/h4-5,7-9,13H,6H2,1-3H3/b5-4+
InChIKeyZONBOYKOTIPGNF-SNAWJCMRSA-N
MW232.30 g/mol
LogP3.88
Rot. Bonds2

About 2-[(E)-but-2-enyl]-6-fluoro-3,3-dimethyl-2H-inden-1-one

2-[(E)-but-2-enyl]-6-fluoro-3,3-dimethyl-2H-inden-1-one (PubChem CID 10657210) has the molecular formula C15H17FO and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-6-fluoro-3,3-dimethyl-2H-inden-1-one.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-6-fluoro-3,3-dimethyl-2H-inden-1-one
PubChem CID10657210
Molecular FormulaC15H17FO
Molecular Weight232.30 g/mol
Exact Mass232.13
IUPAC Name2-[(E)-but-2-enyl]-6-fluoro-3,3-dimethyl-2H-inden-1-one
SMILESC/C=C/CC1C(=O)c2cc(F)ccc2C1(C)C
InChIInChI=1S/C15H17FO/c1-4-5-6-13-14(17)11-9-10(16)7-8-12(11)15(13,2)3/h4-5,7-9,13H,6H2,1-3H3/b5-4+
InChIKeyZONBOYKOTIPGNF-SNAWJCMRSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.88
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 2-[(E)-but-2-enyl]-6-fluoro-3,3-dimethyl-2H-inden-1-one?
The IUPAC name of 2-[(E)-but-2-enyl]-6-fluoro-3,3-dimethyl-2H-inden-1-one (CID 10657210) is 2-[(E)-but-2-enyl]-6-fluoro-3,3-dimethyl-2H-inden-1-one.
What is the SMILES notation for 2-[(E)-but-2-enyl]-6-fluoro-3,3-dimethyl-2H-inden-1-one?
The canonical SMILES for 2-[(E)-but-2-enyl]-6-fluoro-3,3-dimethyl-2H-inden-1-one is C/C=C/CC1C(=O)c2cc(F)ccc2C1(C)C.
What is the InChIKey of 2-[(E)-but-2-enyl]-6-fluoro-3,3-dimethyl-2H-inden-1-one?
The InChIKey is ZONBOYKOTIPGNF-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H17FO/c1-4-5-6-13-14(17)11-9-10(16)7-8-12(11)15(13,2)3/h4-5,7-9,13H,6H2,1-3H3/b5-4+.
What are the key properties of 2-[(E)-but-2-enyl]-6-fluoro-3,3-dimethyl-2H-inden-1-one?
2-[(E)-but-2-enyl]-6-fluoro-3,3-dimethyl-2H-inden-1-one has a molecular weight of 232.30 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-6-fluoro-3,3-dimethyl-2H-inden-1-one is sourced from PubChem (CID 10657210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).