[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate

C14H20O4 — CID 102435932

IUPAC[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)[C@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C14H20O4/c1-6-9-11(16-12(15)8-3)13-10(7-2)17-14(4,5)18-13/h6-8,10-11,13H,1-3,9H2,4-5H3/t10-,11-,13+/m1/s1
InChIKeyCQFOCNVFMFDTGX-WZRBSPASSA-N
MW252.31 g/mol
LogP2.37
Rot. Bonds6

About [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate

[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate (PubChem CID 102435932) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate
PubChem CID102435932
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)[C@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C14H20O4/c1-6-9-11(16-12(15)8-3)13-10(7-2)17-14(4,5)18-13/h6-8,10-11,13H,1-3,9H2,4-5H3/t10-,11-,13+/m1/s1
InChIKeyCQFOCNVFMFDTGX-WZRBSPASSA-N
XLogP2.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.37
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 [(1R)-1-[(4R,5R)-5-ethenyl-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

[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
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate
CID 11183727
[(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butyl] hex-5-enoate
CID 11415222
(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
methyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate
CID 15297896
[(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
CID 15674852
[(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
(2R)-2-[(4R,5R)-2,2-dimethyl-5-[(2R)-5-oxo-2H-furan-2-yl]-1,3-dioxolan-4-yl]-2H-furan-5-one
CID 101237642

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate?
The IUPAC name of [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate (CID 102435932) is [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate.
What is the SMILES notation for [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate?
The canonical SMILES for [(1R)-1-[(4R,5R)-5-ethenyl-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]1OC(C)(C)O[C@@H]1C=C.
What is the InChIKey of [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate?
The InChIKey is CQFOCNVFMFDTGX-WZRBSPASSA-N. The full InChI is InChI=1S/C14H20O4/c1-6-9-11(16-12(15)8-3)13-10(7-2)17-14(4,5)18-13/h6-8,10-11,13H,1-3,9H2,4-5H3/t10-,11-,13+/m1/s1.
What are the key properties of [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate?
[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] prop-2-enoate is sourced from PubChem (CID 102435932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).