(2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde

C31H46O4 — CID 10743416

IUPAC(2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde
SMILESCCCCCCCC/C=C\CCCCCCC/C=C1\C[C@](C=O)(COCc2ccccc2)OC1=O
InChIInChI=1S/C31H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-24-31(26-32,35-30(29)33)27-34-25-28-21-18-17-19-22-28/h9-10,17-19,21-23,26H,2-8,11-16,20,24-25,27H2,1H3/b10-9-,29-23+/t31-/m0/s1
InChIKeyPGXRWDWNCQHJJX-DIMDBJLFSA-N
MW482.71 g/mol
LogP8.05
Rot. Bonds20

About (2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde

(2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde (PubChem CID 10743416) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is (2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde
PubChem CID10743416
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name(2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde
SMILESCCCCCCCC/C=C\CCCCCCC/C=C1\C[C@](C=O)(COCc2ccccc2)OC1=O
InChIInChI=1S/C31H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-24-31(26-32,35-30(29)33)27-34-25-28-21-18-17-19-22-28/h9-10,17-19,21-23,26H,2-8,11-16,20,24-25,27H2,1H3/b10-9-,29-23+/t31-/m0/s1
InChIKeyPGXRWDWNCQHJJX-DIMDBJLFSA-N
XLogP8.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

[(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
methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate
CID 5470635
methyl 3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate
CID 67615220
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
undec-4-enoxymethylbenzene
CID 158781580
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate
CID 11646765
(3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one
CID 10537322
(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one
CID 11764436
(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one
CID 11181982
[(Z)-octadec-9-enyl]-phenylmethoxyphosphinic acid
CID 139947168

Frequently Asked Questions

What is the IUPAC name of (2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde?
The IUPAC name of (2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde (CID 10743416) is (2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde.
What is the SMILES notation for (2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde?
The canonical SMILES for (2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde is CCCCCCCC/C=C\CCCCCCC/C=C1\C[C@](C=O)(COCc2ccccc2)OC1=O.
What is the InChIKey of (2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde?
The InChIKey is PGXRWDWNCQHJJX-DIMDBJLFSA-N. The full InChI is InChI=1S/C31H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-24-31(26-32,35-30(29)33)27-34-25-28-21-18-17-19-22-28/h9-10,17-19,21-23,26H,2-8,11-16,20,24-25,27H2,1H3/b10-9-,29-23+/t31-/m0/s1.
What are the key properties of (2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde?
(2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde has a molecular weight of 482.71 g/mol, XLogP of 8.05, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde is sourced from PubChem (CID 10743416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).