(5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid

C36H61O10PS — CID 10604896

IUPAC(5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(P(=O)(OCOC(=O)CC1CCCCC1)OCOC(=O)CC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C36H61O10PS/c1-29(2)15-13-17-31(4)19-14-18-30(3)16-11-12-24-36(48(40,41)42)47(39,45-27-43-34(37)25-32-20-7-5-8-21-32)46-28-44-35(38)26-33-22-9-6-10-23-33/h15-16,19,32-33,36H,5-14,17-18,20-28H2,1-4H3,(H,40,41,42)/b30-16+,31-19+
InChIKeyNQHMNQZKBHOTPB-XDZUUXCHSA-N
MW716.92 g/mol
LogP9.96
Rot. Bonds22

About (5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid

(5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid (PubChem CID 10604896) has the molecular formula C36H61O10PS and a molecular weight of 716.92 g/mol. Its IUPAC name is (5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid.

Molecular Properties

Compound Name(5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
PubChem CID10604896
Molecular FormulaC36H61O10PS
Molecular Weight716.92 g/mol
Exact Mass716.37
IUPAC Name(5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(P(=O)(OCOC(=O)CC1CCCCC1)OCOC(=O)CC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C36H61O10PS/c1-29(2)15-13-17-31(4)19-14-18-30(3)16-11-12-24-36(48(40,41)42)47(39,45-27-43-34(37)25-32-20-7-5-8-21-32)46-28-44-35(38)26-33-22-9-6-10-23-33/h15-16,19,32-33,36H,5-14,17-18,20-28H2,1-4H3,(H,40,41,42)/b30-16+,31-19+
InChIKeyNQHMNQZKBHOTPB-XDZUUXCHSA-N
XLogP9.96
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
CID 54018313
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cycloheptylacetate
CID 149399642
[(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-yl] 2-cyclohexylacetate
CID 148829427
1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
CID 54163485
(5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid
CID 100914126
(3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid
CID 19705801
(6,10-dimethyl-1-phosphonoundeca-5,9-dienyl)-formyl-dihydroxyphosphanium
CID 57322273
3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate
CID 54106608
methyl (5E,9E)-11-cyclohexyl-6,10-dimethyl-2-methylideneundeca-5,9-dienoate
CID 155213089
cyclopropyloxycyclopropane;(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
CID 67790296
(6E,10E)-14,14-bis(diethoxyphosphoryl)-2,6,10-trimethyltetradeca-2,6,10-triene
CID 139611461
[(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
CID 10386617

Frequently Asked Questions

What is the IUPAC name of (5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid?
The IUPAC name of (5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid (CID 10604896) is (5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid.
What is the SMILES notation for (5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid?
The canonical SMILES for (5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(P(=O)(OCOC(=O)CC1CCCCC1)OCOC(=O)CC1CCCCC1)S(=O)(=O)O.
What is the InChIKey of (5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid?
The InChIKey is NQHMNQZKBHOTPB-XDZUUXCHSA-N. The full InChI is InChI=1S/C36H61O10PS/c1-29(2)15-13-17-31(4)19-14-18-30(3)16-11-12-24-36(48(40,41)42)47(39,45-27-43-34(37)25-32-20-7-5-8-21-32)46-28-44-35(38)26-33-22-9-6-10-23-33/h15-16,19,32-33,36H,5-14,17-18,20-28H2,1-4H3,(H,40,41,42)/b30-16+,31-19+.
What are the key properties of (5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid?
(5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid has a molecular weight of 716.92 g/mol, XLogP of 9.96, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid is sourced from PubChem (CID 10604896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).