2-[3-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxybutoxy]propan-2-yl-[2-[3-methyl-3-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]oxybutoxy]propan-2-yl]phosphinic acid

C32H53O6P — CID 138624371

IUPAC2-[3-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxybutoxy]propan-2-yl-[2-[3-methyl-3-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]oxybutoxy]propan-2-yl]phosphinic acid
SMILESC=C/C=C\C=C(/C=C)OC(C)(C)CCOC(C)(C)P(=O)(O)C(C)(C)OCCC(C)(C)OC(/C=C\C=C/C)=C/C
InChIInChI=1S/C32H53O6P/c1-13-17-19-21-27(15-3)37-29(5,6)23-25-35-31(9,10)39(33,34)32(11,12)36-26-24-30(7,8)38-28(16-4)22-20-18-14-2/h13-22H,1,3,23-26H2,2,4-12H3,(H,33,34)/b18-14-,19-17-,22-20-,27-21+,28-16+
InChIKeyFLUGEYJBPXHIQQ-GXTDHTGHSA-N
MW564.74 g/mol
LogP8.98
Rot. Bonds19

About 2-[3-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxybutoxy]propan-2-yl-[2-[3-methyl-3-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]oxybutoxy]propan-2-yl]phosphinic acid

2-[3-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxybutoxy]propan-2-yl-[2-[3-methyl-3-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]oxybutoxy]propan-2-yl]phosphinic acid (PubChem CID 138624371) has the molecular formula C32H53O6P and a molecular weight of 564.74 g/mol. Its IUPAC name is 2-[3-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxybutoxy]propan-2-yl-[2-[3-methyl-3-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]oxybutoxy]propan-2-yl]phosphinic acid.

Molecular Properties

Compound Name2-[3-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxybutoxy]propan-2-yl-[2-[3-methyl-3-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]oxybutoxy]propan-2-yl]phosphinic acid
PubChem CID138624371
Molecular FormulaC32H53O6P
Molecular Weight564.74 g/mol
Exact Mass564.36
IUPAC Name2-[3-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxybutoxy]propan-2-yl-[2-[3-methyl-3-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]oxybutoxy]propan-2-yl]phosphinic acid
SMILESC=C/C=C\C=C(/C=C)OC(C)(C)CCOC(C)(C)P(=O)(O)C(C)(C)OCCC(C)(C)OC(/C=C\C=C/C)=C/C
InChIInChI=1S/C32H53O6P/c1-13-17-19-21-27(15-3)37-29(5,6)23-25-35-31(9,10)39(33,34)32(11,12)36-26-24-30(7,8)38-28(16-4)22-20-18-14-2/h13-22H,1,3,23-26H2,2,4-12H3,(H,33,34)/b18-14-,19-17-,22-20-,27-21+,28-16+
InChIKeyFLUGEYJBPXHIQQ-GXTDHTGHSA-N
XLogP8.98
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[3-methyl-1-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxypentan-3-yl]oxybutan-2-ol
CID 138602917
[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl] prop-2-enoate
CID 88942481
[(2E,4Z)-hepta-2,4,6-trien-3-yl] [(2Z,4E,6Z)-octa-2,4,6-trien-4-yl] carbonate
CID 146390791
octa-1,4,6-trien-3-one
CID 85299948
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyethanamine
CID 167017782
(2E,4Z)-2-ethenyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]hexa-2,4-dienamide
CID 178161878
N-(1-hydroxy-2-methylbutan-2-yl)hexa-2,4-dienamide
CID 77046922
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] hydrogen carbonate
CID 88896989
(3Z,5E,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraene
CID 142285656
(3E,5E,6Z,8E)-5-[(Z)-but-2-enylidene]-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraene
CID 145151868
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
pentahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103-dopentacontaene
CID 90936747

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxybutoxy]propan-2-yl-[2-[3-methyl-3-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]oxybutoxy]propan-2-yl]phosphinic acid?
The IUPAC name of 2-[3-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxybutoxy]propan-2-yl-[2-[3-methyl-3-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]oxybutoxy]propan-2-yl]phosphinic acid (CID 138624371) is 2-[3-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxybutoxy]propan-2-yl-[2-[3-methyl-3-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]oxybutoxy]propan-2-yl]phosphinic acid.
What is the SMILES notation for 2-[3-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxybutoxy]propan-2-yl-[2-[3-methyl-3-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]oxybutoxy]propan-2-yl]phosphinic acid?
The canonical SMILES for 2-[3-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxybutoxy]propan-2-yl-[2-[3-methyl-3-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]oxybutoxy]propan-2-yl]phosphinic acid is C=C/C=C\C=C(/C=C)OC(C)(C)CCOC(C)(C)P(=O)(O)C(C)(C)OCCC(C)(C)OC(/C=C\C=C/C)=C/C.
What is the InChIKey of 2-[3-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxybutoxy]propan-2-yl-[2-[3-methyl-3-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]oxybutoxy]propan-2-yl]phosphinic acid?
The InChIKey is FLUGEYJBPXHIQQ-GXTDHTGHSA-N. The full InChI is InChI=1S/C32H53O6P/c1-13-17-19-21-27(15-3)37-29(5,6)23-25-35-31(9,10)39(33,34)32(11,12)36-26-24-30(7,8)38-28(16-4)22-20-18-14-2/h13-22H,1,3,23-26H2,2,4-12H3,(H,33,34)/b18-14-,19-17-,22-20-,27-21+,28-16+.
What are the key properties of 2-[3-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxybutoxy]propan-2-yl-[2-[3-methyl-3-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]oxybutoxy]propan-2-yl]phosphinic acid?
2-[3-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxybutoxy]propan-2-yl-[2-[3-methyl-3-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]oxybutoxy]propan-2-yl]phosphinic acid has a molecular weight of 564.74 g/mol, XLogP of 8.98, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]oxybutoxy]propan-2-yl-[2-[3-methyl-3-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]oxybutoxy]propan-2-yl]phosphinic acid is sourced from PubChem (CID 138624371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).