tert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate

C13H20O5 — CID 163681235

IUPACtert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate
SMILESCC(C)(C)OC(=O)/C=C1/C[C@@H](C=O)OC(C)(C)O1
InChIInChI=1S/C13H20O5/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h7-8,10H,6H2,1-5H3/b9-7-/t10-/m0/s1
InChIKeyJKZVRYBOZQDHMS-RNKPRXRFSA-N
MW256.30 g/mol
LogP1.95
Rot. Bonds2

About tert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate

tert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate (PubChem CID 163681235) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is tert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate
PubChem CID163681235
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nametert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate
SMILESCC(C)(C)OC(=O)/C=C1/C[C@@H](C=O)OC(C)(C)O1
InChIInChI=1S/C13H20O5/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h7-8,10H,6H2,1-5H3/b9-7-/t10-/m0/s1
InChIKeyJKZVRYBOZQDHMS-RNKPRXRFSA-N
XLogP1.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
CID 11379461
(E,2S)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
CID 101383051
methyl (Z)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate
CID 15405442
Methyl 3,5-dimethoxy-4-methyl-6-oxohex-2-enoate
CID 57247473
methyl (E)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate
CID 142044699
(6E)-2,2-dimethyl-6-(2-oxoethylidene)-1,3-dioxane-4-carbaldehyde
CID 143149524
methyl (E,4R,5R)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate
CID 11218185
methyl (E,4S,5S)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate
CID 11401654
methyl (Z,4R,5R)-3,5-dimethoxy-4-methyl-6-oxohex-2-enoate
CID 12147357
(2R)-4-methoxy-6-oxo-2,3-dihydropyran-2-carbaldehyde
CID 24823871
(2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
CID 177396368
(2S)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
CID 177426668

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate?
The IUPAC name of tert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate (CID 163681235) is tert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate.
What is the SMILES notation for tert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate?
The canonical SMILES for tert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate is CC(C)(C)OC(=O)/C=C1/C[C@@H](C=O)OC(C)(C)O1.
What is the InChIKey of tert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate?
The InChIKey is JKZVRYBOZQDHMS-RNKPRXRFSA-N. The full InChI is InChI=1S/C13H20O5/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h7-8,10H,6H2,1-5H3/b9-7-/t10-/m0/s1.
What are the key properties of tert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate?
tert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate has a molecular weight of 256.30 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-[(6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-ylidene]acetate is sourced from PubChem (CID 163681235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).