methyl 11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate

C20H32O5 — CID 54002481

IUPACmethyl 11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate
SMILESCOCC1C(=O)OC1CCCCC(C)CC(C)=CC(C)=CC(=O)OC
InChIInChI=1S/C20H32O5/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/h11-12,14,17-18H,6-10,13H2,1-5H3
InChIKeyKMOZXMOGJWOKJV-UHFFFAOYSA-N
MW352.47 g/mol
LogP3.83
Rot. Bonds11

About methyl 11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate

methyl 11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate (PubChem CID 54002481) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl 11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate.

Molecular Properties

Compound Namemethyl 11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate
PubChem CID54002481
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Namemethyl 11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate
SMILESCOCC1C(=O)OC1CCCCC(C)CC(C)=CC(C)=CC(=O)OC
InChIInChI=1S/C20H32O5/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/h11-12,14,17-18H,6-10,13H2,1-5H3
InChIKeyKMOZXMOGJWOKJV-UHFFFAOYSA-N
XLogP3.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.83
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate?
The IUPAC name of methyl 11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate (CID 54002481) is methyl 11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate.
What is the SMILES notation for methyl 11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate?
The canonical SMILES for methyl 11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate is COCC1C(=O)OC1CCCCC(C)CC(C)=CC(C)=CC(=O)OC.
What is the InChIKey of methyl 11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate?
The InChIKey is KMOZXMOGJWOKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/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/h11-12,14,17-18H,6-10,13H2,1-5H3.
What are the key properties of methyl 11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate?
methyl 11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate has a molecular weight of 352.47 g/mol, XLogP of 3.83, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate is sourced from PubChem (CID 54002481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).