methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate

C11H16O5 — CID 12996486

IUPACmethyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C11H16O5/c1-7(5-9(13)14-4)10-8(6-12)15-11(2,3)16-10/h5-6,8,10H,1-4H3/b7-5+/t8-,10-/m0/s1
InChIKeyFQQJXLGZAJMCEW-ROTTUKNRSA-N
MW228.24 g/mol
LogP0.82
Rot. Bonds3

About methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate

methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (PubChem CID 12996486) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
PubChem CID12996486
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C11H16O5/c1-7(5-9(13)14-4)10-8(6-12)15-11(2,3)16-10/h5-6,8,10H,1-4H3/b7-5+/t8-,10-/m0/s1
InChIKeyFQQJXLGZAJMCEW-ROTTUKNRSA-N
XLogP0.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.82
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 methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

diethyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethylidene]propanedioate
CID 10891924
ethyl (Z)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11299489
Methyl (z)-3-[(4s,5s)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 129748885
Methyl (e)-3-[(4s,5s)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 129749391
ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134855261
[(3aR,4S,7aR)-2,2,7-trimethyl-5-oxo-4,7a-dihydro-3aH-1,3-benzodioxol-4-yl] acetate
CID 134860891
methyl (2E,5Z)-3-[(2R,4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate
CID 134922596
tert-butyl (E)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135077776
ethyl (E)-4-[(4R,5R)-2,2-dimethyl-5-prop-2-enoyl-1,3-dioxolan-4-yl]but-2-enoate
CID 138967706
methyl (2E,5Z)-3-[(4R)-2-tert-butyl-4-methyl-5-oxo-1,3-dioxolan-4-yl]-6-methyl-8-oxoocta-2,5-dienoate
CID 164674676
methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
CID 11108411
(3aS,6aS)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 11147943

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The IUPAC name of methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (CID 12996486) is methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is COC(=O)/C=C(\C)[C@@H]1OC(C)(C)O[C@H]1C=O.
What is the InChIKey of methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The InChIKey is FQQJXLGZAJMCEW-ROTTUKNRSA-N. The full InChI is InChI=1S/C11H16O5/c1-7(5-9(13)14-4)10-8(6-12)15-11(2,3)16-10/h5-6,8,10H,1-4H3/b7-5+/t8-,10-/m0/s1.
What are the key properties of methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate has a molecular weight of 228.24 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is sourced from PubChem (CID 12996486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).