methyl (6E,8E,10E,14E,16E)-5,12,18-tris(phosphanyloxy)icosa-6,8,10,14,16-pentaenoate

C21H35O5P3 — CID 21026345

IUPACmethyl (6E,8E,10E,14E,16E)-5,12,18-tris(phosphanyloxy)icosa-6,8,10,14,16-pentaenoate
SMILESCCC(/C=C/C=C/CC(/C=C/C=C/C=C/C(CCCC(=O)OC)OP)OP)OP
InChIInChI=1S/C21H35O5P3/c1-3-18(24-27)12-9-6-10-15-19(25-28)13-7-4-5-8-14-20(26-29)16-11-17-21(22)23-2/h4-10,12-14,18-20H,3,11,15-17,27-29H2,1-2H3/b5-4+,10-6+,12-9+,13-7+,14-8+
InChIKeyFZNKEWULDFRKPB-BFVAEYFSSA-N
MW460.43 g/mol
LogP5.44
Rot. Bonds16

About methyl (6E,8E,10E,14E,16E)-5,12,18-tris(phosphanyloxy)icosa-6,8,10,14,16-pentaenoate

methyl (6E,8E,10E,14E,16E)-5,12,18-tris(phosphanyloxy)icosa-6,8,10,14,16-pentaenoate (PubChem CID 21026345) has the molecular formula C21H35O5P3 and a molecular weight of 460.43 g/mol. Its IUPAC name is methyl (6E,8E,10E,14E,16E)-5,12,18-tris(phosphanyloxy)icosa-6,8,10,14,16-pentaenoate.

Molecular Properties

Compound Namemethyl (6E,8E,10E,14E,16E)-5,12,18-tris(phosphanyloxy)icosa-6,8,10,14,16-pentaenoate
PubChem CID21026345
Molecular FormulaC21H35O5P3
Molecular Weight460.43 g/mol
Exact Mass460.17
IUPAC Namemethyl (6E,8E,10E,14E,16E)-5,12,18-tris(phosphanyloxy)icosa-6,8,10,14,16-pentaenoate
SMILESCCC(/C=C/C=C/CC(/C=C/C=C/C=C/C(CCCC(=O)OC)OP)OP)OP
InChIInChI=1S/C21H35O5P3/c1-3-18(24-27)12-9-6-10-15-19(25-28)13-7-4-5-8-14-20(26-29)16-11-17-21(22)23-2/h4-10,12-14,18-20H,3,11,15-17,27-29H2,1-2H3/b5-4+,10-6+,12-9+,13-7+,14-8+
InChIKeyFZNKEWULDFRKPB-BFVAEYFSSA-N
XLogP5.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (6E,8E,10E,14E,16E)-5,12,18-tris(phosphanyloxy)icosa-6,8,10,14,16-pentaenoate with MolForge

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Related Compounds

methyl (5S,6E,8E,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoate
CID 177458070
methyl 5,10-dihydroxydeca-6,8-dienoate
CID 86109442
methyl (13R)-13-hydroperoxyoctadeca-9,11-dienoate
CID 90890761
(9Z,11E,13S)-13-hydroperoxy-17-methoxy-17-oxoheptadeca-9,11-dienoic acid
CID 10382764
methyl (6Z,8E)-5-hydroxy-10-oxodeca-6,8-dienoate
CID 88682053
methyl 13-acetyloxyoctadeca-9,11,15-trienoate
CID 162894313
methyl (10E,12E)-9-butylperoxyoctadeca-10,12-dienoate
CID 21158586
methyl (5S,6R,7E,9Z,11E,13E)-5,6-dihydroxyicosa-7,9,11,13-tetraenoate
CID 88553719
propan-2-yl (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoate
CID 53308912
methyl (5S,6R)-5,6-dimethyloctanoate
CID 59216932
methyl 5-hydroxydec-7-enoate
CID 175764045
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776

Frequently Asked Questions

What is the IUPAC name of methyl (6E,8E,10E,14E,16E)-5,12,18-tris(phosphanyloxy)icosa-6,8,10,14,16-pentaenoate?
The IUPAC name of methyl (6E,8E,10E,14E,16E)-5,12,18-tris(phosphanyloxy)icosa-6,8,10,14,16-pentaenoate (CID 21026345) is methyl (6E,8E,10E,14E,16E)-5,12,18-tris(phosphanyloxy)icosa-6,8,10,14,16-pentaenoate.
What is the SMILES notation for methyl (6E,8E,10E,14E,16E)-5,12,18-tris(phosphanyloxy)icosa-6,8,10,14,16-pentaenoate?
The canonical SMILES for methyl (6E,8E,10E,14E,16E)-5,12,18-tris(phosphanyloxy)icosa-6,8,10,14,16-pentaenoate is CCC(/C=C/C=C/CC(/C=C/C=C/C=C/C(CCCC(=O)OC)OP)OP)OP.
What is the InChIKey of methyl (6E,8E,10E,14E,16E)-5,12,18-tris(phosphanyloxy)icosa-6,8,10,14,16-pentaenoate?
The InChIKey is FZNKEWULDFRKPB-BFVAEYFSSA-N. The full InChI is InChI=1S/C21H35O5P3/c1-3-18(24-27)12-9-6-10-15-19(25-28)13-7-4-5-8-14-20(26-29)16-11-17-21(22)23-2/h4-10,12-14,18-20H,3,11,15-17,27-29H2,1-2H3/b5-4+,10-6+,12-9+,13-7+,14-8+.
What are the key properties of methyl (6E,8E,10E,14E,16E)-5,12,18-tris(phosphanyloxy)icosa-6,8,10,14,16-pentaenoate?
methyl (6E,8E,10E,14E,16E)-5,12,18-tris(phosphanyloxy)icosa-6,8,10,14,16-pentaenoate has a molecular weight of 460.43 g/mol, XLogP of 5.44, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6E,8E,10E,14E,16E)-5,12,18-tris(phosphanyloxy)icosa-6,8,10,14,16-pentaenoate is sourced from PubChem (CID 21026345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).