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

C15H26O4 — CID 11129378

IUPACethyl 4-[(3R,5S)-5-butoxyoxolan-3-yl]-2-methylidenebutanoate
SMILESC=C(CC[C@H]1CO[C@H](OCCCC)C1)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-4-6-9-18-14-10-13(11-19-14)8-7-12(3)15(16)17-5-2/h13-14H,3-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyPZYRPNGCBOKZEI-KGLIPLIRSA-N
MW270.37 g/mol
LogP3.07
Rot. Bonds9

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

ethyl 4-[(3R,5S)-5-butoxyoxolan-3-yl]-2-methylidenebutanoate (PubChem CID 11129378) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl 4-[(3R,5S)-5-butoxyoxolan-3-yl]-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 4-[(3R,5S)-5-butoxyoxolan-3-yl]-2-methylidenebutanoate
PubChem CID11129378
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nameethyl 4-[(3R,5S)-5-butoxyoxolan-3-yl]-2-methylidenebutanoate
SMILESC=C(CC[C@H]1CO[C@H](OCCCC)C1)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-4-6-9-18-14-10-13(11-19-14)8-7-12(3)15(16)17-5-2/h13-14H,3-11H2,1-2H3/t13-,14+/m1/s1
InChIKeyPZYRPNGCBOKZEI-KGLIPLIRSA-N
XLogP3.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2(3H)-Furanone, 4,5-dihydro-5-methoxy-4-(2-methyl-3-methylene-1-buten-4-yl)-
CID 535145
ethyl 4-[(3R,5S)-5-ethoxyoxolan-3-yl]-2-methylidenebutanoate
CID 10633919
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-butoxyoxolan-3-yl]-2-methylidenebutanoate?
The IUPAC name of ethyl 4-[(3R,5S)-5-butoxyoxolan-3-yl]-2-methylidenebutanoate (CID 11129378) is ethyl 4-[(3R,5S)-5-butoxyoxolan-3-yl]-2-methylidenebutanoate.
What is the SMILES notation for ethyl 4-[(3R,5S)-5-butoxyoxolan-3-yl]-2-methylidenebutanoate?
The canonical SMILES for ethyl 4-[(3R,5S)-5-butoxyoxolan-3-yl]-2-methylidenebutanoate is C=C(CC[C@H]1CO[C@H](OCCCC)C1)C(=O)OCC.
What is the InChIKey of ethyl 4-[(3R,5S)-5-butoxyoxolan-3-yl]-2-methylidenebutanoate?
The InChIKey is PZYRPNGCBOKZEI-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H26O4/c1-4-6-9-18-14-10-13(11-19-14)8-7-12(3)15(16)17-5-2/h13-14H,3-11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of ethyl 4-[(3R,5S)-5-butoxyoxolan-3-yl]-2-methylidenebutanoate?
ethyl 4-[(3R,5S)-5-butoxyoxolan-3-yl]-2-methylidenebutanoate has a molecular weight of 270.37 g/mol, XLogP of 3.07, 9 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-butoxyoxolan-3-yl]-2-methylidenebutanoate is sourced from PubChem (CID 11129378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).