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

C28H49O10PS — CID 54018313

IUPAC1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCCC(P(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)S(=O)(=O)O
InChIInChI=1S/C28H49O10PS/c1-21(2)13-11-15-25(8)17-12-16-24(7)14-9-10-18-26(40(32,33)34)39(31,37-19-35-27(29)22(3)4)38-20-36-28(30)23(5)6/h13-14,17,22-23,26H,9-12,15-16,18-20H2,1-8H3,(H,32,33,34)
InChIKeyKXDSQNSTEQBQIE-UHFFFAOYSA-N
MW608.73 g/mol
LogP7.33
Rot. Bonds20

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

1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid (PubChem CID 54018313) has the molecular formula C28H49O10PS and a molecular weight of 608.73 g/mol. Its IUPAC name is 1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid.

Molecular Properties

Compound Name1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
PubChem CID54018313
Molecular FormulaC28H49O10PS
Molecular Weight608.73 g/mol
Exact Mass608.28
IUPAC Name1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCCC(P(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)S(=O)(=O)O
InChIInChI=1S/C28H49O10PS/c1-21(2)13-11-15-25(8)17-12-16-24(7)14-9-10-18-26(40(32,33)34)39(31,37-19-35-27(29)22(3)4)38-20-36-28(30)23(5)6/h13-14,17,22-23,26H,9-12,15-16,18-20H2,1-8H3,(H,32,33,34)
InChIKeyKXDSQNSTEQBQIE-UHFFFAOYSA-N
XLogP7.33
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 57.33
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

(5E,9E)-1-[bis[(2-cyclohexylacetyl)oxymethoxy]phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
CID 10604896
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
[(5E)-1-diethoxyphosphoryl-6,10-dimethylundeca-5,9-dienyl]-ethoxy-oxophosphanium
CID 10024415
[(5E,9E)-1-[hydroxy(methyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-trienyl]phosphonic acid
CID 10386617
(6E,10E)-14,14-bis(diethoxyphosphoryl)-2,6,10-trimethyltetradeca-2,6,10-triene
CID 139611461
(6,10-dimethyl-1-phosphonoundeca-5,9-dienyl)-formyl-dihydroxyphosphanium
CID 57322273
(6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid
CID 22404035
[1-[ethoxy(methyl)phosphoryl]-6,10-dimethylundeca-5,9-dienyl]phosphonic acid
CID 54550995
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate
CID 71736876
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid?
The IUPAC name of 1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid (CID 54018313) is 1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid.
What is the SMILES notation for 1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid?
The canonical SMILES for 1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid is CC(C)=CCCC(C)=CCCC(C)=CCCCC(P(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)S(=O)(=O)O.
What is the InChIKey of 1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid?
The InChIKey is KXDSQNSTEQBQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49O10PS/c1-21(2)13-11-15-25(8)17-12-16-24(7)14-9-10-18-26(40(32,33)34)39(31,37-19-35-27(29)22(3)4)38-20-36-28(30)23(5)6/h13-14,17,22-23,26H,9-12,15-16,18-20H2,1-8H3,(H,32,33,34).
What are the key properties of 1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid?
1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid has a molecular weight of 608.73 g/mol, XLogP of 7.33, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-methylpropanoyloxymethoxy)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid is sourced from PubChem (CID 54018313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).