methyl (E)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate

C9H12O4 — CID 54181520

IUPACmethyl (E)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)[C@@H]1COC(=O)C1
InChIInChI=1S/C9H12O4/c1-6(3-8(10)12-2)7-4-9(11)13-5-7/h3,7H,4-5H2,1-2H3/b6-3+/t7-/m0/s1
InChIKeyPCDJALVFCCLVRI-ZAXDUSRUSA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds2

About methyl (E)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate

methyl (E)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate (PubChem CID 54181520) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (E)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate
PubChem CID54181520
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl (E)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate
SMILESCOC(=O)/C=C(\C)[C@@H]1COC(=O)C1
InChIInChI=1S/C9H12O4/c1-6(3-8(10)12-2)7-4-9(11)13-5-7/h3,7H,4-5H2,1-2H3/b6-3+/t7-/m0/s1
InChIKeyPCDJALVFCCLVRI-ZAXDUSRUSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Anthecotulide
CID 11962174
(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724
Acetoxyanthecotulide
CID 11522381
(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
CID 44179793
Crassocolide P
CID 46930683
(4S)-4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one
CID 12050675
[(1R,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate
CID 49799790
Crassocolide O
CID 54764415
(2S)-4-methyl-2-[(3S,4S)-4-methyl-5-oxooxolan-3-yl]-2H-furan-5-one
CID 101413878
4-(3,7-Dimethyl-5-oxoocta-2,6-dienyl)-3-methylideneoxolan-2-one
CID 73154518
[(2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate
CID 171353063
[(1R,2E,6E)-3,7-dimethyl-1-[(3R)-4-methylidene-5-oxooxolan-3-yl]-8-oxoocta-2,6-dienyl] acetate
CID 14733726

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate?
The IUPAC name of methyl (E)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate (CID 54181520) is methyl (E)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate is COC(=O)/C=C(\C)[C@@H]1COC(=O)C1.
What is the InChIKey of methyl (E)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate?
The InChIKey is PCDJALVFCCLVRI-ZAXDUSRUSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(3-8(10)12-2)7-4-9(11)13-5-7/h3,7H,4-5H2,1-2H3/b6-3+/t7-/m0/s1.
What are the key properties of methyl (E)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate?
methyl (E)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate is sourced from PubChem (CID 54181520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).