(E)-6-fluoro-7-(oxan-2-yloxy)hept-5-enal

C12H19FO3 — CID 139774224

IUPAC(E)-6-fluoro-7-(oxan-2-yloxy)hept-5-enal
SMILESO=CCCC/C=C(/F)COC1CCCCO1
InChIInChI=1S/C12H19FO3/c13-11(6-2-1-4-8-14)10-16-12-7-3-5-9-15-12/h6,8,12H,1-5,7,9-10H2/b11-6+
InChIKeyFMKMNQHVHAXIHA-IZZDOVSWSA-N
MW230.28 g/mol
LogP2.75
Rot. Bonds7

About (E)-6-fluoro-7-(oxan-2-yloxy)hept-5-enal

(E)-6-fluoro-7-(oxan-2-yloxy)hept-5-enal (PubChem CID 139774224) has the molecular formula C12H19FO3 and a molecular weight of 230.28 g/mol. Its IUPAC name is (E)-6-fluoro-7-(oxan-2-yloxy)hept-5-enal.

Molecular Properties

Compound Name(E)-6-fluoro-7-(oxan-2-yloxy)hept-5-enal
PubChem CID139774224
Molecular FormulaC12H19FO3
Molecular Weight230.28 g/mol
Exact Mass230.13
IUPAC Name(E)-6-fluoro-7-(oxan-2-yloxy)hept-5-enal
SMILESO=CCCC/C=C(/F)COC1CCCCO1
InChIInChI=1S/C12H19FO3/c13-11(6-2-1-4-8-14)10-16-12-7-3-5-9-15-12/h6,8,12H,1-5,7,9-10H2/b11-6+
InChIKeyFMKMNQHVHAXIHA-IZZDOVSWSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-6-fluoro-7-(oxan-2-yloxy)hept-5-enal?
The IUPAC name of (E)-6-fluoro-7-(oxan-2-yloxy)hept-5-enal (CID 139774224) is (E)-6-fluoro-7-(oxan-2-yloxy)hept-5-enal.
What is the SMILES notation for (E)-6-fluoro-7-(oxan-2-yloxy)hept-5-enal?
The canonical SMILES for (E)-6-fluoro-7-(oxan-2-yloxy)hept-5-enal is O=CCCC/C=C(/F)COC1CCCCO1.
What is the InChIKey of (E)-6-fluoro-7-(oxan-2-yloxy)hept-5-enal?
The InChIKey is FMKMNQHVHAXIHA-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H19FO3/c13-11(6-2-1-4-8-14)10-16-12-7-3-5-9-15-12/h6,8,12H,1-5,7,9-10H2/b11-6+.
What are the key properties of (E)-6-fluoro-7-(oxan-2-yloxy)hept-5-enal?
(E)-6-fluoro-7-(oxan-2-yloxy)hept-5-enal has a molecular weight of 230.28 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-fluoro-7-(oxan-2-yloxy)hept-5-enal is sourced from PubChem (CID 139774224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).