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

C11H18O4 — CID 11736033

IUPACethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O4/c1-4-13-10(12)7-5-6-9-8-14-11(2,3)15-9/h5,7,9H,4,6,8H2,1-3H3/b7-5+/t9-/m1/s1
InChIKeyOWAZHXGHMXPRPT-VPIOIWJLSA-N
MW214.26 g/mol
LogP1.65
Rot. Bonds4

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

ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (PubChem CID 11736033) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
PubChem CID11736033
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O4/c1-4-13-10(12)7-5-6-9-8-14-11(2,3)15-9/h5,7,9H,4,6,8H2,1-3H3/b7-5+/t9-/m1/s1
InChIKeyOWAZHXGHMXPRPT-VPIOIWJLSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate
CID 78099434
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 129410617
ethyl (E)-3-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10935474
ethyl (E,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-triethylsilyloxybut-2-enoate
CID 135014806
ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537
ethyl (E)-3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 101189686
dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate
CID 75090382
ethyl 4-(oxan-4-yl)but-2-enoate
CID 68938273
ethyl (5S)-7-[(2R)-3,3-dimethyloxiran-2-yl]-5-methylhept-2-enoate
CID 173271259
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate
CID 132576255
ethyl (E)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 6519224
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
CID 145333613

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (CID 11736033) is ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is CCOC(=O)/C=C/C[C@@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The InChIKey is OWAZHXGHMXPRPT-VPIOIWJLSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-13-10(12)7-5-6-9-8-14-11(2,3)15-9/h5,7,9H,4,6,8H2,1-3H3/b7-5+/t9-/m1/s1.
What are the key properties of ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is sourced from PubChem (CID 11736033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).