[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate

C12H18O4 — CID 50922793

IUPAC[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H18O4/c1-5-7-9(15-11(13)6-2)10-8-14-12(3,4)16-10/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10+/m1/s1
InChIKeyXPAIIIRLKZVTDW-ZJUUUORDSA-N
MW226.27 g/mol
LogP1.81
Rot. Bonds5

About [(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate

[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate (PubChem CID 50922793) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate
PubChem CID50922793
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H18O4/c1-5-7-9(15-11(13)6-2)10-8-14-12(3,4)16-10/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10+/m1/s1
InChIKeyXPAIIIRLKZVTDW-ZJUUUORDSA-N
XLogP1.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate?
The IUPAC name of [(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate (CID 50922793) is [(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate.
What is the SMILES notation for [(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate?
The canonical SMILES for [(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate is C=CC[C@@H](OC(=O)C=C)[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate?
The InChIKey is XPAIIIRLKZVTDW-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-7-9(15-11(13)6-2)10-8-14-12(3,4)16-10/h5-6,9-10H,1-2,7-8H2,3-4H3/t9-,10+/m1/s1.
What are the key properties of [(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate?
[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate is sourced from PubChem (CID 50922793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).