(E,2S)-7-(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)-2,6-dimethylhept-5-enal

C15H22O4 — CID 25217802

IUPAC(E,2S)-7-(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)-2,6-dimethylhept-5-enal
SMILESCOC1=C(C)C(=O)OC1C/C(C)=C/CC[C@H](C)C=O
InChIInChI=1S/C15H22O4/c1-10(6-5-7-11(2)9-16)8-13-14(18-4)12(3)15(17)19-13/h6,9,11,13H,5,7-8H2,1-4H3/b10-6+/t11-,13?/m0/s1
InChIKeyZXPFLWBYGGQZJA-GJFSILHYSA-N
MW266.34 g/mol
LogP2.78
Rot. Bonds7

About (E,2S)-7-(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)-2,6-dimethylhept-5-enal

(E,2S)-7-(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)-2,6-dimethylhept-5-enal (PubChem CID 25217802) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (E,2S)-7-(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)-2,6-dimethylhept-5-enal.

Molecular Properties

Compound Name(E,2S)-7-(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)-2,6-dimethylhept-5-enal
PubChem CID25217802
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(E,2S)-7-(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)-2,6-dimethylhept-5-enal
SMILESCOC1=C(C)C(=O)OC1C/C(C)=C/CC[C@H](C)C=O
InChIInChI=1S/C15H22O4/c1-10(6-5-7-11(2)9-16)8-13-14(18-4)12(3)15(17)19-13/h6,9,11,13H,5,7-8H2,1-4H3/b10-6+/t11-,13?/m0/s1
InChIKeyZXPFLWBYGGQZJA-GJFSILHYSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-7-(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)-2,6-dimethylhept-5-enal?
The IUPAC name of (E,2S)-7-(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)-2,6-dimethylhept-5-enal (CID 25217802) is (E,2S)-7-(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)-2,6-dimethylhept-5-enal.
What is the SMILES notation for (E,2S)-7-(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)-2,6-dimethylhept-5-enal?
The canonical SMILES for (E,2S)-7-(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)-2,6-dimethylhept-5-enal is COC1=C(C)C(=O)OC1C/C(C)=C/CC[C@H](C)C=O.
What is the InChIKey of (E,2S)-7-(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)-2,6-dimethylhept-5-enal?
The InChIKey is ZXPFLWBYGGQZJA-GJFSILHYSA-N. The full InChI is InChI=1S/C15H22O4/c1-10(6-5-7-11(2)9-16)8-13-14(18-4)12(3)15(17)19-13/h6,9,11,13H,5,7-8H2,1-4H3/b10-6+/t11-,13?/m0/s1.
What are the key properties of (E,2S)-7-(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)-2,6-dimethylhept-5-enal?
(E,2S)-7-(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)-2,6-dimethylhept-5-enal has a molecular weight of 266.34 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-7-(3-methoxy-4-methyl-5-oxo-2H-furan-2-yl)-2,6-dimethylhept-5-enal is sourced from PubChem (CID 25217802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).