[(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate

C33H50O5 — CID 23256319

IUPAC[(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
SMILESCCCCCCCC/C=C\CCCCCCC/C=C1/CC(COCc2ccccc2)(COC(C)=O)OC1=O
InChIInChI=1S/C33H50O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31-25-33(38-32(31)35,28-37-29(2)34)27-36-26-30-22-19-18-20-23-30/h10-11,18-20,22-24H,3-9,12-17,21,25-28H2,1-2H3/b11-10-,31-24-
InChIKeyIHXBUWAFRVUKKC-OTQSOJIJSA-N
MW526.76 g/mol
LogP8.42
Rot. Bonds21

About [(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate

[(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate (PubChem CID 23256319) has the molecular formula C33H50O5 and a molecular weight of 526.76 g/mol. Its IUPAC name is [(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
PubChem CID23256319
Molecular FormulaC33H50O5
Molecular Weight526.76 g/mol
Exact Mass526.37
IUPAC Name[(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
SMILESCCCCCCCC/C=C\CCCCCCC/C=C1/CC(COCc2ccccc2)(COC(C)=O)OC1=O
InChIInChI=1S/C33H50O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31-25-33(38-32(31)35,28-37-29(2)34)27-36-26-30-22-19-18-20-23-30/h10-11,18-20,22-24H,3-9,12-17,21,25-28H2,1-2H3/b11-10-,31-24-
InChIKeyIHXBUWAFRVUKKC-OTQSOJIJSA-N
XLogP8.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 58.42
H-Bond Donors ≤ 50
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

[(2R,4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 10792237
(2R,4E)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 10743416
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate
CID 11646765
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate
CID 44562097
(3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one
CID 10537322
[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 25053332
(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
[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate
CID 155395352
[(4E)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
CID 5470621
benzyl acetate;dodecane
CID 138609592
methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate
CID 5470635

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate (CID 23256319) is [(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate is CCCCCCCC/C=C\CCCCCCC/C=C1/CC(COCc2ccccc2)(COC(C)=O)OC1=O.
What is the InChIKey of [(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate?
The InChIKey is IHXBUWAFRVUKKC-OTQSOJIJSA-N. The full InChI is InChI=1S/C33H50O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31-25-33(38-32(31)35,28-37-29(2)34)27-36-26-30-22-19-18-20-23-30/h10-11,18-20,22-24H,3-9,12-17,21,25-28H2,1-2H3/b11-10-,31-24-.
What are the key properties of [(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate?
[(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate has a molecular weight of 526.76 g/mol, XLogP of 8.42, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 23256319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).