1-(2-fluoropenta-1,3-dien-3-yloxy)-4-methylpent-3-en-2-one

C11H15FO2 — CID 123601012

IUPAC1-(2-fluoropenta-1,3-dien-3-yloxy)-4-methylpent-3-en-2-one
SMILESC=C(F)C(=CC)OCC(=O)C=C(C)C
InChIInChI=1S/C11H15FO2/c1-5-11(9(4)12)14-7-10(13)6-8(2)3/h5-6H,4,7H2,1-3H3
InChIKeyNNFORWVZMMYRBO-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.93
Rot. Bonds5

About 1-(2-fluoropenta-1,3-dien-3-yloxy)-4-methylpent-3-en-2-one

1-(2-fluoropenta-1,3-dien-3-yloxy)-4-methylpent-3-en-2-one (PubChem CID 123601012) has the molecular formula C11H15FO2 and a molecular weight of 198.24 g/mol. Its IUPAC name is 1-(2-fluoropenta-1,3-dien-3-yloxy)-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-(2-fluoropenta-1,3-dien-3-yloxy)-4-methylpent-3-en-2-one
PubChem CID123601012
Molecular FormulaC11H15FO2
Molecular Weight198.24 g/mol
Exact Mass198.11
IUPAC Name1-(2-fluoropenta-1,3-dien-3-yloxy)-4-methylpent-3-en-2-one
SMILESC=C(F)C(=CC)OCC(=O)C=C(C)C
InChIInChI=1S/C11H15FO2/c1-5-11(9(4)12)14-7-10(13)6-8(2)3/h5-6H,4,7H2,1-3H3
InChIKeyNNFORWVZMMYRBO-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoropenta-1,3-dien-3-yloxy)-4-methylpent-3-en-2-one?
The IUPAC name of 1-(2-fluoropenta-1,3-dien-3-yloxy)-4-methylpent-3-en-2-one (CID 123601012) is 1-(2-fluoropenta-1,3-dien-3-yloxy)-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-(2-fluoropenta-1,3-dien-3-yloxy)-4-methylpent-3-en-2-one?
The canonical SMILES for 1-(2-fluoropenta-1,3-dien-3-yloxy)-4-methylpent-3-en-2-one is C=C(F)C(=CC)OCC(=O)C=C(C)C.
What is the InChIKey of 1-(2-fluoropenta-1,3-dien-3-yloxy)-4-methylpent-3-en-2-one?
The InChIKey is NNFORWVZMMYRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO2/c1-5-11(9(4)12)14-7-10(13)6-8(2)3/h5-6H,4,7H2,1-3H3.
What are the key properties of 1-(2-fluoropenta-1,3-dien-3-yloxy)-4-methylpent-3-en-2-one?
1-(2-fluoropenta-1,3-dien-3-yloxy)-4-methylpent-3-en-2-one has a molecular weight of 198.24 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoropenta-1,3-dien-3-yloxy)-4-methylpent-3-en-2-one is sourced from PubChem (CID 123601012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).