[(3E)-hexa-1,3,5-trien-3-yl]-diphenylphosphanium;octanoic acid

C26H34O2P+ — CID 162757888

IUPAC[(3E)-hexa-1,3,5-trien-3-yl]-diphenylphosphanium;octanoic acid
SMILESC=C/C=C(\C=C)[PH+](c1ccccc1)c1ccccc1.CCCCCCCC(=O)O
InChIInChI=1S/C18H17P.C8H16O2/c1-3-11-16(4-2)19(17-12-7-5-8-13-17)18-14-9-6-10-15-18;1-2-3-4-5-6-7-8(9)10/h3-15H,1-2H2;2-7H2,1H3,(H,9,10)/p+1/b16-11+;
InChIKeyOLXZBADERYVVGC-YFMOEUEHSA-O
MW409.53 g/mol
LogP6.54
Rot. Bonds11

About [(3E)-hexa-1,3,5-trien-3-yl]-diphenylphosphanium;octanoic acid

[(3E)-hexa-1,3,5-trien-3-yl]-diphenylphosphanium;octanoic acid (PubChem CID 162757888) has the molecular formula C26H34O2P+ and a molecular weight of 409.53 g/mol. Its IUPAC name is [(3E)-hexa-1,3,5-trien-3-yl]-diphenylphosphanium;octanoic acid.

Molecular Properties

Compound Name[(3E)-hexa-1,3,5-trien-3-yl]-diphenylphosphanium;octanoic acid
PubChem CID162757888
Molecular FormulaC26H34O2P+
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name[(3E)-hexa-1,3,5-trien-3-yl]-diphenylphosphanium;octanoic acid
SMILESC=C/C=C(\C=C)[PH+](c1ccccc1)c1ccccc1.CCCCCCCC(=O)O
InChIInChI=1S/C18H17P.C8H16O2/c1-3-11-16(4-2)19(17-12-7-5-8-13-17)18-14-9-6-10-15-18;1-2-3-4-5-6-7-8(9)10/h3-15H,1-2H2;2-7H2,1H3,(H,9,10)/p+1/b16-11+;
InChIKeyOLXZBADERYVVGC-YFMOEUEHSA-O
XLogP6.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
octadecanoic acid;bis(prop-2-enoic acid);zinc
CID 173129108
ethenol;octadecanoic acid
CID 87216470
cobalt;octanoic acid;1,2-xylene
CID 175075701
(Z)-octadec-9-enoic acid;styrene
CID 169085427
2-methylbuta-1,3-diene;octanoic acid
CID 87329143
ethenylsilane;tris(tetradecanoic acid)
CID 160771132
ethenylsilane;tetradecanoic acid
CID 158229930
ethenylsilane;tris(octadecanoic acid)
CID 159903222
benzene-1,3-diol;decanoic acid
CID 175490572
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900

Frequently Asked Questions

What is the IUPAC name of [(3E)-hexa-1,3,5-trien-3-yl]-diphenylphosphanium;octanoic acid?
The IUPAC name of [(3E)-hexa-1,3,5-trien-3-yl]-diphenylphosphanium;octanoic acid (CID 162757888) is [(3E)-hexa-1,3,5-trien-3-yl]-diphenylphosphanium;octanoic acid.
What is the SMILES notation for [(3E)-hexa-1,3,5-trien-3-yl]-diphenylphosphanium;octanoic acid?
The canonical SMILES for [(3E)-hexa-1,3,5-trien-3-yl]-diphenylphosphanium;octanoic acid is C=C/C=C(\C=C)[PH+](c1ccccc1)c1ccccc1.CCCCCCCC(=O)O.
What is the InChIKey of [(3E)-hexa-1,3,5-trien-3-yl]-diphenylphosphanium;octanoic acid?
The InChIKey is OLXZBADERYVVGC-YFMOEUEHSA-O. The full InChI is InChI=1S/C18H17P.C8H16O2/c1-3-11-16(4-2)19(17-12-7-5-8-13-17)18-14-9-6-10-15-18;1-2-3-4-5-6-7-8(9)10/h3-15H,1-2H2;2-7H2,1H3,(H,9,10)/p+1/b16-11+;.
What are the key properties of [(3E)-hexa-1,3,5-trien-3-yl]-diphenylphosphanium;octanoic acid?
[(3E)-hexa-1,3,5-trien-3-yl]-diphenylphosphanium;octanoic acid has a molecular weight of 409.53 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-hexa-1,3,5-trien-3-yl]-diphenylphosphanium;octanoic acid is sourced from PubChem (CID 162757888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).