benzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate

C29H39O3P — CID 170142435

IUPACbenzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate
SMILESCC/C=C\C/C=C\CC(/C=C\C=C/C/C=C\C/C=C\CCC(=O)OCc1ccccc1)OP
InChIInChI=1S/C29H39O3P/c1-2-3-4-5-12-18-23-28(32-33)24-19-13-10-8-6-7-9-11-14-20-25-29(30)31-26-27-21-16-15-17-22-27/h3-4,6-7,10-19,21-22,24,28H,2,5,8-9,20,23,25-26,33H2,1H3/b4-3-,7-6-,13-10-,14-11-,18-12-,24-19-
InChIKeyOCMQBALRZVCBGN-SGFBIRKMSA-N
MW466.60 g/mol
LogP7.99
Rot. Bonds17

About benzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate

benzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate (PubChem CID 170142435) has the molecular formula C29H39O3P and a molecular weight of 466.60 g/mol. Its IUPAC name is benzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate.

Molecular Properties

Compound Namebenzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate
PubChem CID170142435
Molecular FormulaC29H39O3P
Molecular Weight466.60 g/mol
Exact Mass466.26
IUPAC Namebenzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate
SMILESCC/C=C\C/C=C\CC(/C=C\C=C/C/C=C\C/C=C\CCC(=O)OCc1ccccc1)OP
InChIInChI=1S/C29H39O3P/c1-2-3-4-5-12-18-23-28(32-33)24-19-13-10-8-6-7-9-11-14-20-25-29(30)31-26-27-21-16-15-17-22-27/h3-4,6-7,10-19,21-22,24,28H,2,5,8-9,20,23,25-26,33H2,1H3/b4-3-,7-6-,13-10-,14-11-,18-12-,24-19-
InChIKeyOCMQBALRZVCBGN-SGFBIRKMSA-N
XLogP7.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze benzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate with MolForge

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Related Compounds

benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 151994242
(4Z,7Z,11E,13Z,16Z,19Z)-10-hydroperoxydocosa-4,7,11,13,16,19-hexaenoate
CID 122391315
methyl (4Z,7Z,10R,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate
CID 100975957
(4Z,8E,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 131983349
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
(4Z,7S,8E,10Z,12E,14S,16Z,19Z)-7,14-dihydroperoxydocosa-4,8,10,12,16,19-hexaenoate
CID 146681086
14-hydroxy-7-methoxydocosa-4,8,10,12,16,19-hexaenoic acid
CID 123664442
[(2S)-3-acetyloxy-2-hydroxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
CID 157005125
(4E,7E,10E,13E,15E,19E)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoic acid
CID 20839260
14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid
CID 162821597
benzyl 5-tributylstannylpent-4-enoate
CID 68865303
(4Z,7S,8E,10Z,12Z,15Z,18Z)-7-hydroxyhenicosa-4,8,10,12,15,18-hexaenoic acid
CID 89037704

Frequently Asked Questions

What is the IUPAC name of benzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate?
The IUPAC name of benzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate (CID 170142435) is benzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate.
What is the SMILES notation for benzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate?
The canonical SMILES for benzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate is CC/C=C\C/C=C\CC(/C=C\C=C/C/C=C\C/C=C\CCC(=O)OCc1ccccc1)OP.
What is the InChIKey of benzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate?
The InChIKey is OCMQBALRZVCBGN-SGFBIRKMSA-N. The full InChI is InChI=1S/C29H39O3P/c1-2-3-4-5-12-18-23-28(32-33)24-19-13-10-8-6-7-9-11-14-20-25-29(30)31-26-27-21-16-15-17-22-27/h3-4,6-7,10-19,21-22,24,28H,2,5,8-9,20,23,25-26,33H2,1H3/b4-3-,7-6-,13-10-,14-11-,18-12-,24-19-.
What are the key properties of benzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate?
benzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate has a molecular weight of 466.60 g/mol, XLogP of 7.99, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4Z,7Z,10Z,12Z,16Z,19Z)-14-phosphanyloxydocosa-4,7,10,12,16,19-hexaenoate is sourced from PubChem (CID 170142435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).