(E)-7-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]hept-6-enal

C12H16O3 — CID 11789011

IUPAC(E)-7-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]hept-6-enal
SMILESC[C@H]1C=C(/C=C/CCCCC=O)C(=O)O1
InChIInChI=1S/C12H16O3/c1-10-9-11(12(14)15-10)7-5-3-2-4-6-8-13/h5,7-10H,2-4,6H2,1H3/b7-5+/t10-/m0/s1
InChIKeyKYKXXXNIMFSGGR-STUBTGCMSA-N
MW208.26 g/mol
LogP2.17
Rot. Bonds6

About (E)-7-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]hept-6-enal

(E)-7-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]hept-6-enal (PubChem CID 11789011) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (E)-7-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]hept-6-enal.

Molecular Properties

Compound Name(E)-7-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]hept-6-enal
PubChem CID11789011
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(E)-7-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]hept-6-enal
SMILESC[C@H]1C=C(/C=C/CCCCC=O)C(=O)O1
InChIInChI=1S/C12H16O3/c1-10-9-11(12(14)15-10)7-5-3-2-4-6-8-13/h5,7-10H,2-4,6H2,1H3/b7-5+/t10-/m0/s1
InChIKeyKYKXXXNIMFSGGR-STUBTGCMSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.17
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)-7-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]hept-6-enal?
The IUPAC name of (E)-7-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]hept-6-enal (CID 11789011) is (E)-7-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]hept-6-enal.
What is the SMILES notation for (E)-7-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]hept-6-enal?
The canonical SMILES for (E)-7-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]hept-6-enal is C[C@H]1C=C(/C=C/CCCCC=O)C(=O)O1.
What is the InChIKey of (E)-7-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]hept-6-enal?
The InChIKey is KYKXXXNIMFSGGR-STUBTGCMSA-N. The full InChI is InChI=1S/C12H16O3/c1-10-9-11(12(14)15-10)7-5-3-2-4-6-8-13/h5,7-10H,2-4,6H2,1H3/b7-5+/t10-/m0/s1.
What are the key properties of (E)-7-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]hept-6-enal?
(E)-7-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]hept-6-enal has a molecular weight of 208.26 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]hept-6-enal is sourced from PubChem (CID 11789011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).