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

C19H30O5 — CID 54079855

IUPACmethyl 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate
SMILESCOC(=O)C=C(C)C=C(C)CC(C)CCCCC1OC(=O)C1CO
InChIInChI=1S/C19H30O5/c1-13(9-14(2)10-15(3)11-18(21)23-4)7-5-6-8-17-16(12-20)19(22)24-17/h10-11,13,16-17,20H,5-9,12H2,1-4H3
InChIKeyMMICHQCZQPCQGB-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.17
Rot. Bonds10

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

methyl 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate (PubChem CID 54079855) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is methyl 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate.

Molecular Properties

Compound Namemethyl 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate
PubChem CID54079855
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Namemethyl 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate
SMILESCOC(=O)C=C(C)C=C(C)CC(C)CCCCC1OC(=O)C1CO
InChIInChI=1S/C19H30O5/c1-13(9-14(2)10-15(3)11-18(21)23-4)7-5-6-8-17-16(12-20)19(22)24-17/h10-11,13,16-17,20H,5-9,12H2,1-4H3
InChIKeyMMICHQCZQPCQGB-UHFFFAOYSA-N
XLogP3.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
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-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate?
The IUPAC name of methyl 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate (CID 54079855) is methyl 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate.
What is the SMILES notation for methyl 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate?
The canonical SMILES for methyl 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate is COC(=O)C=C(C)C=C(C)CC(C)CCCCC1OC(=O)C1CO.
What is the InChIKey of methyl 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate?
The InChIKey is MMICHQCZQPCQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-13(9-14(2)10-15(3)11-18(21)23-4)7-5-6-8-17-16(12-20)19(22)24-17/h10-11,13,16-17,20H,5-9,12H2,1-4H3.
What are the key properties of methyl 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate?
methyl 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate has a molecular weight of 338.44 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate is sourced from PubChem (CID 54079855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).