[(6E,10E)-1-[hydroxy(methyl)phosphoryl]-7,11,15-trimethylhexadeca-6,10,14-trienyl]phosphonic acid

C20H38O5P2 — CID 10319958

IUPAC[(6E,10E)-1-[hydroxy(methyl)phosphoryl]-7,11,15-trimethylhexadeca-6,10,14-trienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCCCC(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C20H38O5P2/c1-17(2)11-9-13-19(4)15-10-14-18(3)12-7-6-8-16-20(26(5,21)22)27(23,24)25/h11-12,15,20H,6-10,13-14,16H2,1-5H3,(H,21,22)(H2,23,24,25)/b18-12+,19-15+
InChIKeyHLSKAJYMVHWBBB-XYAZGONESA-N
MW420.47 g/mol
LogP6.37
Rot. Bonds13

About [(6E,10E)-1-[hydroxy(methyl)phosphoryl]-7,11,15-trimethylhexadeca-6,10,14-trienyl]phosphonic acid

[(6E,10E)-1-[hydroxy(methyl)phosphoryl]-7,11,15-trimethylhexadeca-6,10,14-trienyl]phosphonic acid (PubChem CID 10319958) has the molecular formula C20H38O5P2 and a molecular weight of 420.47 g/mol. Its IUPAC name is [(6E,10E)-1-[hydroxy(methyl)phosphoryl]-7,11,15-trimethylhexadeca-6,10,14-trienyl]phosphonic acid.

Molecular Properties

Compound Name[(6E,10E)-1-[hydroxy(methyl)phosphoryl]-7,11,15-trimethylhexadeca-6,10,14-trienyl]phosphonic acid
PubChem CID10319958
Molecular FormulaC20H38O5P2
Molecular Weight420.47 g/mol
Exact Mass420.22
IUPAC Name[(6E,10E)-1-[hydroxy(methyl)phosphoryl]-7,11,15-trimethylhexadeca-6,10,14-trienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCCCC(P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C20H38O5P2/c1-17(2)11-9-13-19(4)15-10-14-18(3)12-7-6-8-16-20(26(5,21)22)27(23,24)25/h11-12,15,20H,6-10,13-14,16H2,1-5H3,(H,21,22)(H2,23,24,25)/b18-12+,19-15+
InChIKeyHLSKAJYMVHWBBB-XYAZGONESA-N
XLogP6.37
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

SQ-34919
CID 10382597
(2E, 6E)-farnesylbisphosphonate
CID 9871730
Geranyl biphosphonate
CID 10086833
((E)-8,12-Dimethyl-1-phosphono-trideca-7,11-dienyl)-phosphonic acid
CID 10339001
((E)-7,11-Dimethyl-1-phosphono-dodeca-6,10-dienyl)-phosphonic acid
CID 10405846
Digeranyl Bisphosphonate
CID 11606263
(6E,11E)-Heptadeca-6,11-diene-9,9-diylbis(phosphonic acid)
CID 25023881
((E)-9,13-Dimethyl-1-phosphono-tetradeca-8,12-dienyl)-phosphonic acid
CID 9977175
[(3E,7E)-1-[hydroxy(methyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
CID 9999696
[(E)-1-(Hydroxy-methyl-phosphinoyl)-10,14-dimethyl-pentadeca-9,13-dienyl]-phosphonic acid
CID 10000711
[(5E,9E)-1-(Hydroxy-methoxymethyl-phosphinoyl)-6,10,14-trimethyl-pentadeca-5,9,13-trienyl]-phosphonic acid
CID 10003142
[(E)-1-(Hydroxy-methyl-phosphinoyl)-6,10-dimethyl-undeca-5,9-dienyl]-phosphonic acid
CID 10020005

Frequently Asked Questions

What is the IUPAC name of [(6E,10E)-1-[hydroxy(methyl)phosphoryl]-7,11,15-trimethylhexadeca-6,10,14-trienyl]phosphonic acid?
The IUPAC name of [(6E,10E)-1-[hydroxy(methyl)phosphoryl]-7,11,15-trimethylhexadeca-6,10,14-trienyl]phosphonic acid (CID 10319958) is [(6E,10E)-1-[hydroxy(methyl)phosphoryl]-7,11,15-trimethylhexadeca-6,10,14-trienyl]phosphonic acid.
What is the SMILES notation for [(6E,10E)-1-[hydroxy(methyl)phosphoryl]-7,11,15-trimethylhexadeca-6,10,14-trienyl]phosphonic acid?
The canonical SMILES for [(6E,10E)-1-[hydroxy(methyl)phosphoryl]-7,11,15-trimethylhexadeca-6,10,14-trienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCCC(P(C)(=O)O)P(=O)(O)O.
What is the InChIKey of [(6E,10E)-1-[hydroxy(methyl)phosphoryl]-7,11,15-trimethylhexadeca-6,10,14-trienyl]phosphonic acid?
The InChIKey is HLSKAJYMVHWBBB-XYAZGONESA-N. The full InChI is InChI=1S/C20H38O5P2/c1-17(2)11-9-13-19(4)15-10-14-18(3)12-7-6-8-16-20(26(5,21)22)27(23,24)25/h11-12,15,20H,6-10,13-14,16H2,1-5H3,(H,21,22)(H2,23,24,25)/b18-12+,19-15+.
What are the key properties of [(6E,10E)-1-[hydroxy(methyl)phosphoryl]-7,11,15-trimethylhexadeca-6,10,14-trienyl]phosphonic acid?
[(6E,10E)-1-[hydroxy(methyl)phosphoryl]-7,11,15-trimethylhexadeca-6,10,14-trienyl]phosphonic acid has a molecular weight of 420.47 g/mol, XLogP of 6.37, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,10E)-1-[hydroxy(methyl)phosphoryl]-7,11,15-trimethylhexadeca-6,10,14-trienyl]phosphonic acid is sourced from PubChem (CID 10319958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).