ethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate

C14H22O5 — CID 139252219

IUPACethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(C)=C/C1(C)O[C@@H]1CC1(C)OCCO1
InChIInChI=1S/C14H22O5/c1-5-16-12(15)10(2)8-13(3)11(19-13)9-14(4)17-6-7-18-14/h8,11H,5-7,9H2,1-4H3/b10-8+/t11-,13?/m1/s1
InChIKeyRGVQHIRVKVFOEY-RDOGOJTHSA-N
MW270.32 g/mol
LogP1.81
Rot. Bonds5

About ethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate

ethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate (PubChem CID 139252219) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate
PubChem CID139252219
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(C)=C/C1(C)O[C@@H]1CC1(C)OCCO1
InChIInChI=1S/C14H22O5/c1-5-16-12(15)10(2)8-13(3)11(19-13)9-14(4)17-6-7-18-14/h8,11H,5-7,9H2,1-4H3/b10-8+/t11-,13?/m1/s1
InChIKeyRGVQHIRVKVFOEY-RDOGOJTHSA-N
XLogP1.81
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl (Z)-3-[(2R,3R,4R,5S)-3,4-diacetyloxy-2,4,5-trimethyloxolan-2-yl]-2-methylprop-2-enoate
CID 5471938
(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
ethyl (E,4R,5R)-5-hydroxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
CID 46849797
[(5R,7R)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
CID 135017518
[(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-yl] acetate
CID 135040408
3-[5-(2-Acetoxypropyl)-2,2-dimethyl-[1,3]dioxolan-4-yl]acrylic acid, methyl ester
CID 5369118
ethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate
CID 11521880
ethyl (Z,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate
CID 11565266
ethyl (E)-3-[(4S,5S)-5-[(2S)-2-hydroxypropyl]-2-oxo-1,3-dioxolan-4-yl]-2-methylprop-2-enoate
CID 117686645
5-[9-(3,3-Dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl]-4,5-dimethoxy-3-methylfuran-2-one
CID 141608150
Methyl 2-methyl-3-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]prop-2-enoate
CID 156632895
[2-Acetyloxy-2-(cyclopropylidenemethyl)oxolan-3-yl] acetate
CID 169212986

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate (CID 139252219) is ethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate is CCOC(=O)/C(C)=C/C1(C)O[C@@H]1CC1(C)OCCO1.
What is the InChIKey of ethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate?
The InChIKey is RGVQHIRVKVFOEY-RDOGOJTHSA-N. The full InChI is InChI=1S/C14H22O5/c1-5-16-12(15)10(2)8-13(3)11(19-13)9-14(4)17-6-7-18-14/h8,11H,5-7,9H2,1-4H3/b10-8+/t11-,13?/m1/s1.
What are the key properties of ethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate?
ethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate has a molecular weight of 270.32 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-[(3R)-2-methyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]oxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 139252219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).