ethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate

C13H22O4 — CID 10633919

IUPACethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate
SMILESC=C(CC[C@H]1CO[C@H](OCC)C1)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-4-15-12-8-11(9-17-12)7-6-10(3)13(14)16-5-2/h11-12H,3-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyUTWOYFDGVYYXMS-NEPJUHHUSA-N
MW242.31 g/mol
LogP2.29
Rot. Bonds7

About ethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate

ethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate (PubChem CID 10633919) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate
PubChem CID10633919
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate
SMILESC=C(CC[C@H]1CO[C@H](OCC)C1)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-4-15-12-8-11(9-17-12)7-6-10(3)13(14)16-5-2/h11-12H,3-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyUTWOYFDGVYYXMS-NEPJUHHUSA-N
XLogP2.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.29
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

ethyl 4-[(3R,5S)-5-butoxyoxolan-3-yl]-2-methylidenebutanoate
CID 11129378
2(3H)-Furanone, 4,5-dihydro-5-methoxy-4-(2-methyl-3-methylene-1-buten-4-yl)-
CID 535145
ethyl 2-methylidene-4-[(3R,5S)-5-propoxyoxolan-3-yl]butanoate
CID 10634833
ethyl 4-[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylidenebutanoate
CID 10890456
Bis(1-ethoxyethyl) 2,6-dimethylideneheptanedioate
CID 18336140
4-(3-Methylbutyl)-3-methylideneoxolan-2-one
CID 53881261
2-Methylprop-2-enoyl 7-hydroxy-3-methyl-2-methylidene-7-(2-methylprop-2-enoyloxy)heptanoate
CID 57055334
Prop-2-enoxymethyl 2-cyclopentylprop-2-enoate
CID 66662989
Prop-2-enoxymethyl 4-ethyl-2-methylideneoctanoate
CID 87095249
[4-(2-Methylpropyl)-5-oxooxolan-2-yl] 2-methylprop-2-enoate
CID 147439898
2-Methylprop-2-enoxymethyl 2-cyclohexylprop-2-enoate
CID 170434892
ethyl 4-[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-2-methylidenebutanoate
CID 10681505

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate?
The IUPAC name of ethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate (CID 10633919) is ethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate.
What is the SMILES notation for ethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate?
The canonical SMILES for ethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate is C=C(CC[C@H]1CO[C@H](OCC)C1)C(=O)OCC.
What is the InChIKey of ethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate?
The InChIKey is UTWOYFDGVYYXMS-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-15-12-8-11(9-17-12)7-6-10(3)13(14)16-5-2/h11-12H,3-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of ethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate?
ethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate has a molecular weight of 242.31 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate is sourced from PubChem (CID 10633919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).