(3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid

C16H29O6PS — CID 19705801

IUPAC(3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC(P(=O)(O)O)S(=O)(=O)O
InChIInChI=1S/C16H29O6PS/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(23(17,18)19)24(20,21)22/h7,9,11,16H,5-6,8,10,12H2,1-4H3,(H2,17,18,19)(H,20,21,22)/b14-9+,15-11+
InChIKeyGJQWNNUBQUUZHA-YFVJMOTDSA-N
MW380.44 g/mol
LogP4.19
Rot. Bonds10

About (3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid

(3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid (PubChem CID 19705801) has the molecular formula C16H29O6PS and a molecular weight of 380.44 g/mol. Its IUPAC name is (3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid.

Molecular Properties

Compound Name(3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid
PubChem CID19705801
Molecular FormulaC16H29O6PS
Molecular Weight380.44 g/mol
Exact Mass380.14
IUPAC Name(3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC(P(=O)(O)O)S(=O)(=O)O
InChIInChI=1S/C16H29O6PS/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(23(17,18)19)24(20,21)22/h7,9,11,16H,5-6,8,10,12H2,1-4H3,(H2,17,18,19)(H,20,21,22)/b14-9+,15-11+
InChIKeyGJQWNNUBQUUZHA-YFVJMOTDSA-N
XLogP4.19
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid
CID 100914126
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
5,9,13-trimethyl-2-phosphonotetradeca-4,8,12-trienoic acid
CID 54211421
[(3E,7E)-1-[hydroxy(phosphonomethyl)phosphoryl]-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
CID 10484367
5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid
CID 54543904
[(1R,2Z,6Z)-1-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]phosphonic acid
CID 125183305
tripotassium;tris(1-phosphono-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1-sulfonate)
CID 139646068
1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
CID 54163485
(6E,10E,14E)-2,6,10,14,17-pentamethyloctadeca-2,6,10,14-tetraene
CID 140685405
(4,8-dimethyl-1-phosphononona-3,7-dienyl)-(hydroxymethyl)-oxophosphanium
CID 173340532
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphono dihydrogen phosphate
CID 173057958
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318

Frequently Asked Questions

What is the IUPAC name of (3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid?
The IUPAC name of (3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid (CID 19705801) is (3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid.
What is the SMILES notation for (3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid?
The canonical SMILES for (3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(P(=O)(O)O)S(=O)(=O)O.
What is the InChIKey of (3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid?
The InChIKey is GJQWNNUBQUUZHA-YFVJMOTDSA-N. The full InChI is InChI=1S/C16H29O6PS/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(23(17,18)19)24(20,21)22/h7,9,11,16H,5-6,8,10,12H2,1-4H3,(H2,17,18,19)(H,20,21,22)/b14-9+,15-11+.
What are the key properties of (3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid?
(3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid has a molecular weight of 380.44 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid is sourced from PubChem (CID 19705801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).