oxetan-3-ylmethyl (E)-2-methylhept-2-enoate

C12H20O3 — CID 22186337

IUPACoxetan-3-ylmethyl (E)-2-methylhept-2-enoate
SMILESCCCC/C=C(\C)C(=O)OCC1COC1
InChIInChI=1S/C12H20O3/c1-3-4-5-6-10(2)12(13)15-9-11-7-14-8-11/h6,11H,3-5,7-9H2,1-2H3/b10-6+
InChIKeyGUCILJKJACZBIH-UXBLZVDNSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds6

About oxetan-3-ylmethyl (E)-2-methylhept-2-enoate

oxetan-3-ylmethyl (E)-2-methylhept-2-enoate (PubChem CID 22186337) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is oxetan-3-ylmethyl (E)-2-methylhept-2-enoate.

Molecular Properties

Compound Nameoxetan-3-ylmethyl (E)-2-methylhept-2-enoate
PubChem CID22186337
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameoxetan-3-ylmethyl (E)-2-methylhept-2-enoate
SMILESCCCC/C=C(\C)C(=O)OCC1COC1
InChIInChI=1S/C12H20O3/c1-3-4-5-6-10(2)12(13)15-9-11-7-14-8-11/h6,11H,3-5,7-9H2,1-2H3/b10-6+
InChIKeyGUCILJKJACZBIH-UXBLZVDNSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

propyl (E)-2-methylhept-2-enoate
CID 13122849
2-hydroxyethyl 2-methylhept-2-enoate
CID 154084583
methyl (E)-2-methylhept-2-enoate
CID 13122847
phosphanyl 2-methylhept-2-enoate
CID 174654525
CID 177343190
CID 177343190
dodecyl 2-methylhenicos-2-enoate
CID 57172953
propyl 2-methyltridec-2-enoate
CID 174821186
nonyl 2-methylnon-2-enoate
CID 175301846
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
heptyl 2-methylhexadec-2-enoate
CID 174820936
ethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate
CID 87621476

Frequently Asked Questions

What is the IUPAC name of oxetan-3-ylmethyl (E)-2-methylhept-2-enoate?
The IUPAC name of oxetan-3-ylmethyl (E)-2-methylhept-2-enoate (CID 22186337) is oxetan-3-ylmethyl (E)-2-methylhept-2-enoate.
What is the SMILES notation for oxetan-3-ylmethyl (E)-2-methylhept-2-enoate?
The canonical SMILES for oxetan-3-ylmethyl (E)-2-methylhept-2-enoate is CCCC/C=C(\C)C(=O)OCC1COC1.
What is the InChIKey of oxetan-3-ylmethyl (E)-2-methylhept-2-enoate?
The InChIKey is GUCILJKJACZBIH-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-4-5-6-10(2)12(13)15-9-11-7-14-8-11/h6,11H,3-5,7-9H2,1-2H3/b10-6+.
What are the key properties of oxetan-3-ylmethyl (E)-2-methylhept-2-enoate?
oxetan-3-ylmethyl (E)-2-methylhept-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-ylmethyl (E)-2-methylhept-2-enoate is sourced from PubChem (CID 22186337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).