bis[(3E,7E)-2-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienoxy]-oxophosphanium

C32H54O5P+ — CID 22914190

IUPACbis[(3E,7E)-2-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienoxy]-oxophosphanium
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(O)CO[P+](=O)OCC(O)/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C32H54O5P/c1-25(2)13-9-15-27(5)17-11-19-29(7)21-31(33)23-36-38(35)37-24-32(34)22-30(8)20-12-18-28(6)16-10-14-26(3)4/h13-14,17-18,21-22,31-34H,9-12,15-16,19-20,23-24H2,1-8H3/q+1/b27-17+,28-18+,29-21+,30-22+
InChIKeyQGFNSAIVYDTVQA-SBEKHEBASA-N
MW549.75 g/mol
LogP9.24
Rot. Bonds20

About bis[(3E,7E)-2-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienoxy]-oxophosphanium

bis[(3E,7E)-2-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienoxy]-oxophosphanium (PubChem CID 22914190) has the molecular formula C32H54O5P+ and a molecular weight of 549.75 g/mol. Its IUPAC name is bis[(3E,7E)-2-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[(3E,7E)-2-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienoxy]-oxophosphanium
PubChem CID22914190
Molecular FormulaC32H54O5P+
Molecular Weight549.75 g/mol
Exact Mass549.37
IUPAC Namebis[(3E,7E)-2-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienoxy]-oxophosphanium
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(O)CO[P+](=O)OCC(O)/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C32H54O5P/c1-25(2)13-9-15-27(5)17-11-19-29(7)21-31(33)23-36-38(35)37-24-32(34)22-30(8)20-12-18-28(6)16-10-14-26(3)4/h13-14,17-18,21-22,31-34H,9-12,15-16,19-20,23-24H2,1-8H3/q+1/b27-17+,28-18+,29-21+,30-22+
InChIKeyQGFNSAIVYDTVQA-SBEKHEBASA-N
XLogP9.24
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.75
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hydroxy-[(2E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-oxophosphanium
CID 88942982
(14E,18E,22E)-2,6,10,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-12-ol
CID 88794076
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,1-diol
CID 140692996
(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705901
3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 54376862
(4R,5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-4-ol
CID 10890690
[(1R,2Z,6Z)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid
CID 125183305
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(2E,6E,10E,14E)-3,7,11,15,19-pentamethyl-1-propylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 19369973

Frequently Asked Questions

What is the IUPAC name of bis[(3E,7E)-2-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienoxy]-oxophosphanium?
The IUPAC name of bis[(3E,7E)-2-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienoxy]-oxophosphanium (CID 22914190) is bis[(3E,7E)-2-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienoxy]-oxophosphanium.
What is the SMILES notation for bis[(3E,7E)-2-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienoxy]-oxophosphanium?
The canonical SMILES for bis[(3E,7E)-2-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienoxy]-oxophosphanium is CC(C)=CCC/C(C)=C/CC/C(C)=C/C(O)CO[P+](=O)OCC(O)/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of bis[(3E,7E)-2-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienoxy]-oxophosphanium?
The InChIKey is QGFNSAIVYDTVQA-SBEKHEBASA-N. The full InChI is InChI=1S/C32H54O5P/c1-25(2)13-9-15-27(5)17-11-19-29(7)21-31(33)23-36-38(35)37-24-32(34)22-30(8)20-12-18-28(6)16-10-14-26(3)4/h13-14,17-18,21-22,31-34H,9-12,15-16,19-20,23-24H2,1-8H3/q+1/b27-17+,28-18+,29-21+,30-22+.
What are the key properties of bis[(3E,7E)-2-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienoxy]-oxophosphanium?
bis[(3E,7E)-2-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienoxy]-oxophosphanium has a molecular weight of 549.75 g/mol, XLogP of 9.24, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3E,7E)-2-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienoxy]-oxophosphanium is sourced from PubChem (CID 22914190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).