methyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate

C11H14O4 — CID 169226351

IUPACmethyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC(=O)OC/C1=C/C
InChIInChI=1S/C11H14O4/c1-4-8-6-15-10(12)5-9(8)7(2)11(13)14-3/h4,9H,2,5-6H2,1,3H3/b8-4-/t9-/m0/s1
InChIKeyYZGAMDIICDWABM-OTOXVQDCSA-N
MW210.23 g/mol
LogP1.23
Rot. Bonds2

About methyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate

methyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate (PubChem CID 169226351) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate
PubChem CID169226351
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC(=O)OC/C1=C/C
InChIInChI=1S/C11H14O4/c1-4-8-6-15-10(12)5-9(8)7(2)11(13)14-3/h4,9H,2,5-6H2,1,3H3/b8-4-/t9-/m0/s1
InChIKeyYZGAMDIICDWABM-OTOXVQDCSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.23
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 methyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate with MolForge

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Related Compounds

Methyl (4S)-4-((1E)-1-formyl-1-propen-1-yl)-3,4-dihydro-2-oxo-2H-pyran-5-carboxylate
CID 20054903
Ethyl 2-(oxan-4-yl)prop-2-enoate
CID 118364436
methyl 2-oxo-4-[(Z)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-carboxylate
CID 10013857
Jasminanhydride
CID 16750859
2-(2,6-Dioxooxan-4-yl)but-2-enal
CID 73321500
4-(2,6-dimethoxyoxan-4-yl)-2H-furan-5-one
CID 162885463
methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate
CID 162903426
(3E,4S)-3-ethylidene-4-(2-hydroxyethyl)oxan-2-one
CID 162934563
methyl 2-[(4R)-3-ethylidene-2-oxooxan-4-yl]acetate
CID 162989246
(3E,4S)-3-ethylidene-2-oxo-tetrahydropyran-4-carbaldehyde
CID 134816610
Diethyl cyclopent-3-ene-1,3-dicarboxylate
CID 14936175
2-(5-Ethylidene-2-oxooxan-4-yl)acetic acid
CID 69749229

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate (CID 169226351) is methyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC(=O)OC/C1=C/C.
What is the InChIKey of methyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate?
The InChIKey is YZGAMDIICDWABM-OTOXVQDCSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-8-6-15-10(12)5-9(8)7(2)11(13)14-3/h4,9H,2,5-6H2,1,3H3/b8-4-/t9-/m0/s1.
What are the key properties of methyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate?
methyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate has a molecular weight of 210.23 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,5E)-5-ethylidene-2-oxooxan-4-yl]prop-2-enoate is sourced from PubChem (CID 169226351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).