1-[(2E,4E)-4-fluoro-5-methylhepta-2,4,6-trien-2-yl]azepan-2-one

C14H20FNO — CID 146580744

IUPAC1-[(2E,4E)-4-fluoro-5-methylhepta-2,4,6-trien-2-yl]azepan-2-one
SMILESC=C/C(C)=C(F)\C=C(/C)N1CCCCCC1=O
InChIInChI=1S/C14H20FNO/c1-4-11(2)13(15)10-12(3)16-9-7-5-6-8-14(16)17/h4,10H,1,5-9H2,2-3H3/b12-10+,13-11+
InChIKeyCATQBENKSRNJQJ-DCIPZJNNSA-N
MW237.32 g/mol
LogP3.72
Rot. Bonds3

About 1-[(2E,4E)-4-fluoro-5-methylhepta-2,4,6-trien-2-yl]azepan-2-one

1-[(2E,4E)-4-fluoro-5-methylhepta-2,4,6-trien-2-yl]azepan-2-one (PubChem CID 146580744) has the molecular formula C14H20FNO and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-[(2E,4E)-4-fluoro-5-methylhepta-2,4,6-trien-2-yl]azepan-2-one.

Molecular Properties

Compound Name1-[(2E,4E)-4-fluoro-5-methylhepta-2,4,6-trien-2-yl]azepan-2-one
PubChem CID146580744
Molecular FormulaC14H20FNO
Molecular Weight237.32 g/mol
Exact Mass237.15
IUPAC Name1-[(2E,4E)-4-fluoro-5-methylhepta-2,4,6-trien-2-yl]azepan-2-one
SMILESC=C/C(C)=C(F)\C=C(/C)N1CCCCCC1=O
InChIInChI=1S/C14H20FNO/c1-4-11(2)13(15)10-12(3)16-9-7-5-6-8-14(16)17/h4,10H,1,5-9H2,2-3H3/b12-10+,13-11+
InChIKeyCATQBENKSRNJQJ-DCIPZJNNSA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-4-fluoro-5-methylhepta-2,4,6-trien-2-yl]azepan-2-one?
The IUPAC name of 1-[(2E,4E)-4-fluoro-5-methylhepta-2,4,6-trien-2-yl]azepan-2-one (CID 146580744) is 1-[(2E,4E)-4-fluoro-5-methylhepta-2,4,6-trien-2-yl]azepan-2-one.
What is the SMILES notation for 1-[(2E,4E)-4-fluoro-5-methylhepta-2,4,6-trien-2-yl]azepan-2-one?
The canonical SMILES for 1-[(2E,4E)-4-fluoro-5-methylhepta-2,4,6-trien-2-yl]azepan-2-one is C=C/C(C)=C(F)\C=C(/C)N1CCCCCC1=O.
What is the InChIKey of 1-[(2E,4E)-4-fluoro-5-methylhepta-2,4,6-trien-2-yl]azepan-2-one?
The InChIKey is CATQBENKSRNJQJ-DCIPZJNNSA-N. The full InChI is InChI=1S/C14H20FNO/c1-4-11(2)13(15)10-12(3)16-9-7-5-6-8-14(16)17/h4,10H,1,5-9H2,2-3H3/b12-10+,13-11+.
What are the key properties of 1-[(2E,4E)-4-fluoro-5-methylhepta-2,4,6-trien-2-yl]azepan-2-one?
1-[(2E,4E)-4-fluoro-5-methylhepta-2,4,6-trien-2-yl]azepan-2-one has a molecular weight of 237.32 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-4-fluoro-5-methylhepta-2,4,6-trien-2-yl]azepan-2-one is sourced from PubChem (CID 146580744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).