(E)-4-methoxy-4-(6-oxo-1-oxaspiro[2.5]octan-4-yl)but-2-enal

C12H16O4 — CID 134270812

IUPAC(E)-4-methoxy-4-(6-oxo-1-oxaspiro[2.5]octan-4-yl)but-2-enal
SMILESCOC(/C=C/C=O)C1CC(=O)CCC12CO2
InChIInChI=1S/C12H16O4/c1-15-11(3-2-6-13)10-7-9(14)4-5-12(10)8-16-12/h2-3,6,10-11H,4-5,7-8H2,1H3/b3-2+
InChIKeyJNOFUIJNIMNMQW-NSCUHMNNSA-N
MW224.26 g/mol
LogP0.89
Rot. Bonds4

About (E)-4-methoxy-4-(6-oxo-1-oxaspiro[2.5]octan-4-yl)but-2-enal

(E)-4-methoxy-4-(6-oxo-1-oxaspiro[2.5]octan-4-yl)but-2-enal (PubChem CID 134270812) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (E)-4-methoxy-4-(6-oxo-1-oxaspiro[2.5]octan-4-yl)but-2-enal.

Molecular Properties

Compound Name(E)-4-methoxy-4-(6-oxo-1-oxaspiro[2.5]octan-4-yl)but-2-enal
PubChem CID134270812
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(E)-4-methoxy-4-(6-oxo-1-oxaspiro[2.5]octan-4-yl)but-2-enal
SMILESCOC(/C=C/C=O)C1CC(=O)CCC12CO2
InChIInChI=1S/C12H16O4/c1-15-11(3-2-6-13)10-7-9(14)4-5-12(10)8-16-12/h2-3,6,10-11H,4-5,7-8H2,1H3/b3-2+
InChIKeyJNOFUIJNIMNMQW-NSCUHMNNSA-N
XLogP0.89
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.89
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one
CID 138545463
(4R,8S)-8-[(E,1R)-1-methoxybut-2-enyl]spiro[3.4]octan-3-one
CID 23650127
2-[3-[(3R)-6-oxo-1-oxaspiro[2.5]octan-4-yl]oxiran-2-yl]acetic acid
CID 134270794
(1S)-2,2-dimethyl-5-oxocyclohexane-1-carbaldehyde
CID 45083822
2-methyl-2-(8-oxo-1,4-dioxaspiro[4.5]decan-6-yl)propanal
CID 135015617
4-(dimethoxymethyl)-5,5-dimethyloxolan-2-one
CID 71521739
(4aR,8aS)-3,8a-dimethyl-4a,5,7,8-tetrahydro-4H-benzo[f][1]benzofuran-6,9-dione
CID 11458920
(3R)-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 54272200
(3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 126591630
(3R,4S,5S)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
CID 11652055
3-methyl-2-(3-oxocyclopentyl)but-2-enal
CID 15664373
7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
CID 13412952

Frequently Asked Questions

What is the IUPAC name of (E)-4-methoxy-4-(6-oxo-1-oxaspiro[2.5]octan-4-yl)but-2-enal?
The IUPAC name of (E)-4-methoxy-4-(6-oxo-1-oxaspiro[2.5]octan-4-yl)but-2-enal (CID 134270812) is (E)-4-methoxy-4-(6-oxo-1-oxaspiro[2.5]octan-4-yl)but-2-enal.
What is the SMILES notation for (E)-4-methoxy-4-(6-oxo-1-oxaspiro[2.5]octan-4-yl)but-2-enal?
The canonical SMILES for (E)-4-methoxy-4-(6-oxo-1-oxaspiro[2.5]octan-4-yl)but-2-enal is COC(/C=C/C=O)C1CC(=O)CCC12CO2.
What is the InChIKey of (E)-4-methoxy-4-(6-oxo-1-oxaspiro[2.5]octan-4-yl)but-2-enal?
The InChIKey is JNOFUIJNIMNMQW-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-11(3-2-6-13)10-7-9(14)4-5-12(10)8-16-12/h2-3,6,10-11H,4-5,7-8H2,1H3/b3-2+.
What are the key properties of (E)-4-methoxy-4-(6-oxo-1-oxaspiro[2.5]octan-4-yl)but-2-enal?
(E)-4-methoxy-4-(6-oxo-1-oxaspiro[2.5]octan-4-yl)but-2-enal has a molecular weight of 224.26 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methoxy-4-(6-oxo-1-oxaspiro[2.5]octan-4-yl)but-2-enal is sourced from PubChem (CID 134270812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).