methyl (E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate

C20H34O5 — CID 14770299

IUPACmethyl (E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate
SMILESCOCC1C(=O)OC1CCCCC(C)CC(C)C/C(C)=C/C(=O)OC
InChIInChI=1S/C20H34O5/c1-14(10-15(2)11-16(3)12-19(21)24-5)8-6-7-9-18-17(13-23-4)20(22)25-18/h12,14-15,17-18H,6-11,13H2,1-5H3/b16-12+
InChIKeyCUKHGEORMDNRRM-FOWTUZBSSA-N
MW354.49 g/mol
LogP3.91
Rot. Bonds12

About methyl (E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate

methyl (E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate (PubChem CID 14770299) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is methyl (E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate.

Molecular Properties

Compound Namemethyl (E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate
PubChem CID14770299
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Namemethyl (E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate
SMILESCOCC1C(=O)OC1CCCCC(C)CC(C)C/C(C)=C/C(=O)OC
InChIInChI=1S/C20H34O5/c1-14(10-15(2)11-16(3)12-19(21)24-5)8-6-7-9-18-17(13-23-4)20(22)25-18/h12,14-15,17-18H,6-11,13H2,1-5H3/b16-12+
InChIKeyCUKHGEORMDNRRM-FOWTUZBSSA-N
XLogP3.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate?
The IUPAC name of methyl (E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate (CID 14770299) is methyl (E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate.
What is the SMILES notation for methyl (E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate?
The canonical SMILES for methyl (E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate is COCC1C(=O)OC1CCCCC(C)CC(C)C/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate?
The InChIKey is CUKHGEORMDNRRM-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H34O5/c1-14(10-15(2)11-16(3)12-19(21)24-5)8-6-7-9-18-17(13-23-4)20(22)25-18/h12,14-15,17-18H,6-11,13H2,1-5H3/b16-12+.
What are the key properties of methyl (E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate?
methyl (E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate has a molecular weight of 354.49 g/mol, XLogP of 3.91, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate is sourced from PubChem (CID 14770299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).