[4-[(1E,3Z)-4-fluoro-3-methyl-5-oxopenta-1,3-dienyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate

C17H21FO4 — CID 15341428

IUPAC[4-[(1E,3Z)-4-fluoro-3-methyl-5-oxopenta-1,3-dienyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate
SMILESCC(=O)OC1CC(C)(C)C(/C=C/C(C)=C(\F)C=O)=C(C)C1=O
InChIInChI=1S/C17H21FO4/c1-10(14(18)9-19)6-7-13-11(2)16(21)15(22-12(3)20)8-17(13,4)5/h6-7,9,15H,8H2,1-5H3/b7-6+,14-10-
InChIKeyMMZSFTWVCIXUCF-FKEISFMISA-N
MW308.35 g/mol
LogP3.23
Rot. Bonds4

About [4-[(1E,3Z)-4-fluoro-3-methyl-5-oxopenta-1,3-dienyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate

[4-[(1E,3Z)-4-fluoro-3-methyl-5-oxopenta-1,3-dienyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate (PubChem CID 15341428) has the molecular formula C17H21FO4 and a molecular weight of 308.35 g/mol. Its IUPAC name is [4-[(1E,3Z)-4-fluoro-3-methyl-5-oxopenta-1,3-dienyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[4-[(1E,3Z)-4-fluoro-3-methyl-5-oxopenta-1,3-dienyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate
PubChem CID15341428
Molecular FormulaC17H21FO4
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name[4-[(1E,3Z)-4-fluoro-3-methyl-5-oxopenta-1,3-dienyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate
SMILESCC(=O)OC1CC(C)(C)C(/C=C/C(C)=C(\F)C=O)=C(C)C1=O
InChIInChI=1S/C17H21FO4/c1-10(14(18)9-19)6-7-13-11(2)16(21)15(22-12(3)20)8-17(13,4)5/h6-7,9,15H,8H2,1-5H3/b7-6+,14-10-
InChIKeyMMZSFTWVCIXUCF-FKEISFMISA-N
XLogP3.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 [4-[(1E,3Z)-4-fluoro-3-methyl-5-oxopenta-1,3-dienyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate?
The IUPAC name of [4-[(1E,3Z)-4-fluoro-3-methyl-5-oxopenta-1,3-dienyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate (CID 15341428) is [4-[(1E,3Z)-4-fluoro-3-methyl-5-oxopenta-1,3-dienyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [4-[(1E,3Z)-4-fluoro-3-methyl-5-oxopenta-1,3-dienyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [4-[(1E,3Z)-4-fluoro-3-methyl-5-oxopenta-1,3-dienyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate is CC(=O)OC1CC(C)(C)C(/C=C/C(C)=C(\F)C=O)=C(C)C1=O.
What is the InChIKey of [4-[(1E,3Z)-4-fluoro-3-methyl-5-oxopenta-1,3-dienyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate?
The InChIKey is MMZSFTWVCIXUCF-FKEISFMISA-N. The full InChI is InChI=1S/C17H21FO4/c1-10(14(18)9-19)6-7-13-11(2)16(21)15(22-12(3)20)8-17(13,4)5/h6-7,9,15H,8H2,1-5H3/b7-6+,14-10-.
What are the key properties of [4-[(1E,3Z)-4-fluoro-3-methyl-5-oxopenta-1,3-dienyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate?
[4-[(1E,3Z)-4-fluoro-3-methyl-5-oxopenta-1,3-dienyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate has a molecular weight of 308.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3Z)-4-fluoro-3-methyl-5-oxopenta-1,3-dienyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 15341428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).