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

C13H22O5 — CID 58409205

IUPACpropan-2-yl (E)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCC(C)OC(=O)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C13H22O5/c1-9(2)16-12(15)7-5-6-10-11(8-14)18-13(3,4)17-10/h5,7,9-11,14H,6,8H2,1-4H3/b7-5+/t10-,11+/m0/s1
InChIKeyCYGRRYYIPFPUFL-KKSDUGGKSA-N
MW258.31 g/mol
LogP1.40
Rot. Bonds5

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

propan-2-yl (E)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (PubChem CID 58409205) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is propan-2-yl (E)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
PubChem CID58409205
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namepropan-2-yl (E)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCC(C)OC(=O)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C13H22O5/c1-9(2)16-12(15)7-5-6-10-11(8-14)18-13(3,4)17-10/h5,7,9-11,14H,6,8H2,1-4H3/b7-5+/t10-,11+/m0/s1
InChIKeyCYGRRYYIPFPUFL-KKSDUGGKSA-N
XLogP1.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl (E)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate with MolForge

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Related Compounds

[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]methanol
CID 14191868
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine
CID 144515048
[(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate
CID 134858907
[(4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 54768208
2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate
CID 19838882
ethyl (E)-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 14684127
ethyl (E)-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 53342470
propan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 143826764
propan-2-yl (E)-5-chloropent-2-enoate
CID 13484269
propan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 178196755
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The IUPAC name of propan-2-yl (E)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (CID 58409205) is propan-2-yl (E)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is CC(C)OC(=O)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1CO.
What is the InChIKey of propan-2-yl (E)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The InChIKey is CYGRRYYIPFPUFL-KKSDUGGKSA-N. The full InChI is InChI=1S/C13H22O5/c1-9(2)16-12(15)7-5-6-10-11(8-14)18-13(3,4)17-10/h5,7,9-11,14H,6,8H2,1-4H3/b7-5+/t10-,11+/m0/s1.
What are the key properties of propan-2-yl (E)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
propan-2-yl (E)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate has a molecular weight of 258.31 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is sourced from PubChem (CID 58409205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).