3-[(2S)-2-[(E)-2-methyl-5-oxohept-3-en-2-yl]-5-oxo-2H-furan-4-yl]propanal

C15H20O4 — CID 57326842

IUPAC3-[(2S)-2-[(E)-2-methyl-5-oxohept-3-en-2-yl]-5-oxo-2H-furan-4-yl]propanal
SMILESCCC(=O)/C=C/C(C)(C)[C@@H]1C=C(CCC=O)C(=O)O1
InChIInChI=1S/C15H20O4/c1-4-12(17)7-8-15(2,3)13-10-11(6-5-9-16)14(18)19-13/h7-10,13H,4-6H2,1-3H3/b8-7+/t13-/m0/s1
InChIKeyNSTJFPFLFAVDDY-GWJCSSMESA-N
MW264.32 g/mol
LogP2.38
Rot. Bonds7

About 3-[(2S)-2-[(E)-2-methyl-5-oxohept-3-en-2-yl]-5-oxo-2H-furan-4-yl]propanal

3-[(2S)-2-[(E)-2-methyl-5-oxohept-3-en-2-yl]-5-oxo-2H-furan-4-yl]propanal (PubChem CID 57326842) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[(2S)-2-[(E)-2-methyl-5-oxohept-3-en-2-yl]-5-oxo-2H-furan-4-yl]propanal.

Molecular Properties

Compound Name3-[(2S)-2-[(E)-2-methyl-5-oxohept-3-en-2-yl]-5-oxo-2H-furan-4-yl]propanal
PubChem CID57326842
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name3-[(2S)-2-[(E)-2-methyl-5-oxohept-3-en-2-yl]-5-oxo-2H-furan-4-yl]propanal
SMILESCCC(=O)/C=C/C(C)(C)[C@@H]1C=C(CCC=O)C(=O)O1
InChIInChI=1S/C15H20O4/c1-4-12(17)7-8-15(2,3)13-10-11(6-5-9-16)14(18)19-13/h7-10,13H,4-6H2,1-3H3/b8-7+/t13-/m0/s1
InChIKeyNSTJFPFLFAVDDY-GWJCSSMESA-N
XLogP2.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(E)-2-methyl-5-oxohept-3-en-2-yl]-5-oxo-2H-furan-4-yl]propanal?
The IUPAC name of 3-[(2S)-2-[(E)-2-methyl-5-oxohept-3-en-2-yl]-5-oxo-2H-furan-4-yl]propanal (CID 57326842) is 3-[(2S)-2-[(E)-2-methyl-5-oxohept-3-en-2-yl]-5-oxo-2H-furan-4-yl]propanal.
What is the SMILES notation for 3-[(2S)-2-[(E)-2-methyl-5-oxohept-3-en-2-yl]-5-oxo-2H-furan-4-yl]propanal?
The canonical SMILES for 3-[(2S)-2-[(E)-2-methyl-5-oxohept-3-en-2-yl]-5-oxo-2H-furan-4-yl]propanal is CCC(=O)/C=C/C(C)(C)[C@@H]1C=C(CCC=O)C(=O)O1.
What is the InChIKey of 3-[(2S)-2-[(E)-2-methyl-5-oxohept-3-en-2-yl]-5-oxo-2H-furan-4-yl]propanal?
The InChIKey is NSTJFPFLFAVDDY-GWJCSSMESA-N. The full InChI is InChI=1S/C15H20O4/c1-4-12(17)7-8-15(2,3)13-10-11(6-5-9-16)14(18)19-13/h7-10,13H,4-6H2,1-3H3/b8-7+/t13-/m0/s1.
What are the key properties of 3-[(2S)-2-[(E)-2-methyl-5-oxohept-3-en-2-yl]-5-oxo-2H-furan-4-yl]propanal?
3-[(2S)-2-[(E)-2-methyl-5-oxohept-3-en-2-yl]-5-oxo-2H-furan-4-yl]propanal has a molecular weight of 264.32 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(E)-2-methyl-5-oxohept-3-en-2-yl]-5-oxo-2H-furan-4-yl]propanal is sourced from PubChem (CID 57326842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).