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

C12H18O4 — CID 11183727

IUPAC[(1S)-1-[(4R)-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+/m0/s1
InChIKeyXPAIIIRLKZVTDW-VHSXEESVSA-N
MW226.27 g/mol
LogP1.81
Rot. Bonds5

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

[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate (PubChem CID 11183727) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate
PubChem CID11183727
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(1S)-1-[(4R)-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+/m0/s1
InChIKeyXPAIIIRLKZVTDW-VHSXEESVSA-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'}

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

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Launch Full Analysis

Related Compounds

ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate
CID 134855167
ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 12066275
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 121016048
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate
CID 11415222
[(3aS,4R,6R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 11436112
ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11736033
(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 14351868
[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-enyl] prop-2-enoate
CID 16120044
[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 46703883
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] acetate
CID 101441099

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate?
The IUPAC name of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate (CID 11183727) is [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate.
What is the SMILES notation for [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate?
The canonical SMILES for [(1S)-1-[(4R)-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 [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate?
The InChIKey is XPAIIIRLKZVTDW-VHSXEESVSA-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+/m0/s1.
What are the key properties of [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate?
[(1S)-1-[(4R)-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 [(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate is sourced from PubChem (CID 11183727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).