7-(4-fluorocyclohexa-1,3-dien-1-yl)-7-oxoheptanal

C13H17FO2 — CID 129296116

IUPAC7-(4-fluorocyclohexa-1,3-dien-1-yl)-7-oxoheptanal
SMILESO=CCCCCCC(=O)C1=CC=C(F)CC1
InChIInChI=1S/C13H17FO2/c14-12-8-6-11(7-9-12)13(16)5-3-1-2-4-10-15/h6,8,10H,1-5,7,9H2
InChIKeyYVPOYFFNECXWEJ-UHFFFAOYSA-N
MW224.27 g/mol
LogP3.28
Rot. Bonds7

About 7-(4-fluorocyclohexa-1,3-dien-1-yl)-7-oxoheptanal

7-(4-fluorocyclohexa-1,3-dien-1-yl)-7-oxoheptanal (PubChem CID 129296116) has the molecular formula C13H17FO2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 7-(4-fluorocyclohexa-1,3-dien-1-yl)-7-oxoheptanal.

Molecular Properties

Compound Name7-(4-fluorocyclohexa-1,3-dien-1-yl)-7-oxoheptanal
PubChem CID129296116
Molecular FormulaC13H17FO2
Molecular Weight224.27 g/mol
Exact Mass224.12
IUPAC Name7-(4-fluorocyclohexa-1,3-dien-1-yl)-7-oxoheptanal
SMILESO=CCCCCCC(=O)C1=CC=C(F)CC1
InChIInChI=1S/C13H17FO2/c14-12-8-6-11(7-9-12)13(16)5-3-1-2-4-10-15/h6,8,10H,1-5,7,9H2
InChIKeyYVPOYFFNECXWEJ-UHFFFAOYSA-N
XLogP3.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorocyclohexa-1,3-dien-1-yl)-7-oxoheptanal?
The IUPAC name of 7-(4-fluorocyclohexa-1,3-dien-1-yl)-7-oxoheptanal (CID 129296116) is 7-(4-fluorocyclohexa-1,3-dien-1-yl)-7-oxoheptanal.
What is the SMILES notation for 7-(4-fluorocyclohexa-1,3-dien-1-yl)-7-oxoheptanal?
The canonical SMILES for 7-(4-fluorocyclohexa-1,3-dien-1-yl)-7-oxoheptanal is O=CCCCCCC(=O)C1=CC=C(F)CC1.
What is the InChIKey of 7-(4-fluorocyclohexa-1,3-dien-1-yl)-7-oxoheptanal?
The InChIKey is YVPOYFFNECXWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c14-12-8-6-11(7-9-12)13(16)5-3-1-2-4-10-15/h6,8,10H,1-5,7,9H2.
What are the key properties of 7-(4-fluorocyclohexa-1,3-dien-1-yl)-7-oxoheptanal?
7-(4-fluorocyclohexa-1,3-dien-1-yl)-7-oxoheptanal has a molecular weight of 224.27 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorocyclohexa-1,3-dien-1-yl)-7-oxoheptanal is sourced from PubChem (CID 129296116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).