ethyl (E)-4-[(4R,5S)-5-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate

C14H22O5 — CID 138967632

IUPACethyl (E)-4-[(4R,5S)-5-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESC=CC(O)[C@@H]1OC(C)(C)O[C@@H]1C/C=C/C(=O)OCC
InChIInChI=1S/C14H22O5/c1-5-10(15)13-11(18-14(3,4)19-13)8-7-9-12(16)17-6-2/h5,7,9-11,13,15H,1,6,8H2,2-4H3/b9-7+/t10?,11-,13+/m1/s1
InChIKeyXDDVWXGABKCQDD-XWKRLUCLSA-N
MW270.32 g/mol
LogP1.56
Rot. Bonds6

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

ethyl (E)-4-[(4R,5S)-5-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (PubChem CID 138967632) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl (E)-4-[(4R,5S)-5-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4R,5S)-5-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
PubChem CID138967632
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl (E)-4-[(4R,5S)-5-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESC=CC(O)[C@@H]1OC(C)(C)O[C@@H]1C/C=C/C(=O)OCC
InChIInChI=1S/C14H22O5/c1-5-10(15)13-11(18-14(3,4)19-13)8-7-9-12(16)17-6-2/h5,7,9-11,13,15H,1,6,8H2,2-4H3/b9-7+/t10?,11-,13+/m1/s1
InChIKeyXDDVWXGABKCQDD-XWKRLUCLSA-N
XLogP1.56
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4R,5S)-5-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(4R,5S)-5-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (CID 138967632) is ethyl (E)-4-[(4R,5S)-5-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4R,5S)-5-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4R,5S)-5-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is C=CC(O)[C@@H]1OC(C)(C)O[C@@H]1C/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-[(4R,5S)-5-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The InChIKey is XDDVWXGABKCQDD-XWKRLUCLSA-N. The full InChI is InChI=1S/C14H22O5/c1-5-10(15)13-11(18-14(3,4)19-13)8-7-9-12(16)17-6-2/h5,7,9-11,13,15H,1,6,8H2,2-4H3/b9-7+/t10?,11-,13+/m1/s1.
What are the key properties of ethyl (E)-4-[(4R,5S)-5-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
ethyl (E)-4-[(4R,5S)-5-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate has a molecular weight of 270.32 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4R,5S)-5-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is sourced from PubChem (CID 138967632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).