methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate

C13H20O4 — CID 176754922

IUPACmethyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate
SMILESCCCCC1C(=O)O/C1=C/CCCC(=O)OC
InChIInChI=1S/C13H20O4/c1-3-4-7-10-11(17-13(10)15)8-5-6-9-12(14)16-2/h8,10H,3-7,9H2,1-2H3/b11-8+
InChIKeyIQKCHDYQAYUFQM-DHZHZOJOSA-N
MW240.30 g/mol
LogP2.58
Rot. Bonds7

About methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate

methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate (PubChem CID 176754922) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate.

Molecular Properties

Compound Namemethyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate
PubChem CID176754922
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate
SMILESCCCCC1C(=O)O/C1=C/CCCC(=O)OC
InChIInChI=1S/C13H20O4/c1-3-4-7-10-11(17-13(10)15)8-5-6-9-12(14)16-2/h8,10H,3-7,9H2,1-2H3/b11-8+
InChIKeyIQKCHDYQAYUFQM-DHZHZOJOSA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate
CID 176754923
(4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one
CID 22833450
(4E)-3-[(E)-docos-17-enyl]-4-[(E)-tricos-18-enylidene]oxetan-2-one
CID 177414452
4-[(Z)-heptadec-8-enylidene]-3-[(Z)-hexadec-7-enyl]oxetan-2-one
CID 6436618
(4Z)-4-(16-methoxyhexadecylidene)-3-(15-methoxypentadecyl)oxetan-2-one
CID 126673902
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
methyl dec-5-enoate
CID 54534253
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
methyl (Z)-undec-5-enoate
CID 11469683
methyl dodec-5-enoate
CID 86010951
methyl 3-[(1R,2R,6S)-5-tetradecylidene-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate
CID 57211613
methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate
CID 10883125

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate?
The IUPAC name of methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate (CID 176754922) is methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate.
What is the SMILES notation for methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate?
The canonical SMILES for methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate is CCCCC1C(=O)O/C1=C/CCCC(=O)OC.
What is the InChIKey of methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate?
The InChIKey is IQKCHDYQAYUFQM-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-7-10-11(17-13(10)15)8-5-6-9-12(14)16-2/h8,10H,3-7,9H2,1-2H3/b11-8+.
What are the key properties of methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate?
methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate has a molecular weight of 240.30 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-(3-butyl-4-oxooxetan-2-ylidene)pentanoate is sourced from PubChem (CID 176754922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).