methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate

C27H44O5 — CID 5470635

IUPACmethyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate
SMILESCCCCCCCC/C=C\CCCCCCC/C=C1/C[C@](/C=C/C(=O)OC)(CO)OC1=O
InChIInChI=1S/C27H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-27(23-28,32-26(24)30)21-20-25(29)31-2/h10-11,19-21,28H,3-9,12-18,22-23H2,1-2H3/b11-10-,21-20+,24-19-/t27-/m1/s1
InChIKeyYUTZKTSDQCEUQO-ZGTHDJBKSA-N
MW448.64 g/mol
LogP6.36
Rot. Bonds18

About methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate

methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate (PubChem CID 5470635) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate
PubChem CID5470635
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Namemethyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate
SMILESCCCCCCCC/C=C\CCCCCCC/C=C1/C[C@](/C=C/C(=O)OC)(CO)OC1=O
InChIInChI=1S/C27H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-27(23-28,32-26(24)30)21-20-25(29)31-2/h10-11,19-21,28H,3-9,12-18,22-23H2,1-2H3/b11-10-,21-20+,24-19-/t27-/m1/s1
InChIKeyYUTZKTSDQCEUQO-ZGTHDJBKSA-N
XLogP6.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate
CID 67615220
(3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one
CID 10537322
methyl (E)-3-[(2S,3S,4Z)-3-hydroxy-2-(hydroxymethyl)-5-oxo-4-tetradecylideneoxolan-2-yl]prop-2-enoate
CID 11025986
(2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 10743416
carbon monoxide;iron;methyl (E)-octadec-2-enoate
CID 11080605
[(2R,4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 10792237
[(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 23256319
(Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate
CID 157382791
[(4E)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
CID 5470621
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate
CID 44562097
tert-butyl (E)-3-[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]prop-2-enoate
CID 11494919
cyclopropane;methyl icosa-2,4,6,8,10-pentaenoate
CID 173004856

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate (CID 5470635) is methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate is CCCCCCCC/C=C\CCCCCCC/C=C1/C[C@](/C=C/C(=O)OC)(CO)OC1=O.
What is the InChIKey of methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate?
The InChIKey is YUTZKTSDQCEUQO-ZGTHDJBKSA-N. The full InChI is InChI=1S/C27H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-27(23-28,32-26(24)30)21-20-25(29)31-2/h10-11,19-21,28H,3-9,12-18,22-23H2,1-2H3/b11-10-,21-20+,24-19-/t27-/m1/s1.
What are the key properties of methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate?
methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate has a molecular weight of 448.64 g/mol, XLogP of 6.36, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate is sourced from PubChem (CID 5470635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).