(4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal

C12H18O5 — CID 11096781

IUPAC(4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal
SMILESCOCO[C@@H]1COC(=O)/C1=C/CC(C)(C)C=O
InChIInChI=1S/C12H18O5/c1-12(2,7-13)5-4-9-10(17-8-15-3)6-16-11(9)14/h4,7,10H,5-6,8H2,1-3H3/b9-4+/t10-/m1/s1
InChIKeyXJCGMVKVVSVDJW-WXLQGSQKSA-N
MW242.27 g/mol
LogP1.07
Rot. Bonds6

About (4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal

(4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal (PubChem CID 11096781) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal.

Molecular Properties

Compound Name(4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal
PubChem CID11096781
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal
SMILESCOCO[C@@H]1COC(=O)/C1=C/CC(C)(C)C=O
InChIInChI=1S/C12H18O5/c1-12(2,7-13)5-4-9-10(17-8-15-3)6-16-11(9)14/h4,7,10H,5-6,8H2,1-3H3/b9-4+/t10-/m1/s1
InChIKeyXJCGMVKVVSVDJW-WXLQGSQKSA-N
XLogP1.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal
CID 10979895
2-[(4R,5R)-2,2,5-trimethyl-5-[(E)-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-1,3-dioxolan-4-yl]acetaldehyde
CID 24859317
Methyl 4-(1,3-dioxolan-2-yl)-3-formyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 156307850
(3E,4R,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 10514305
(3E,4R,5S)-3-hex-2-ynylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 10561907
(3E,4R,5S)-3-butylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 10680136
methyl (5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydrofuran-3-carboxylate
CID 10977227
(4E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal
CID 21581904
(4E)-4-[4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal
CID 21581909
ethyl (E)-4-[2,2-dimethyl-4-(2-oxoethyl)-1,3-dioxolan-4-yl]-2-methylbut-2-enoate
CID 23257263
(3E,4R,5S)-3-ethylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 177388612
(3Z,4S,5S)-3-hexylidene-4-(methoxymethoxy)-5-methyloxolan-2-one
CID 177604284

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal?
The IUPAC name of (4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal (CID 11096781) is (4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal.
What is the SMILES notation for (4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal?
The canonical SMILES for (4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal is COCO[C@@H]1COC(=O)/C1=C/CC(C)(C)C=O.
What is the InChIKey of (4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal?
The InChIKey is XJCGMVKVVSVDJW-WXLQGSQKSA-N. The full InChI is InChI=1S/C12H18O5/c1-12(2,7-13)5-4-9-10(17-8-15-3)6-16-11(9)14/h4,7,10H,5-6,8H2,1-3H3/b9-4+/t10-/m1/s1.
What are the key properties of (4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal?
(4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal has a molecular weight of 242.27 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4S)-4-(methoxymethoxy)-2-oxooxolan-3-ylidene]-2,2-dimethylbutanal is sourced from PubChem (CID 11096781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).