[hydroxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methylphosphonic acid

C17H30O5P2 — CID 14167119

IUPAC[hydroxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methylphosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/P(=O)(O)CP(=O)(O)O
InChIInChI=1S/C17H30O5P2/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-23(18,19)14-24(20,21)22/h7-8,10,12-13H,5-6,9,11,14H2,1-4H3,(H,18,19)(H2,20,21,22)/b13-7+,16-10+,17-12+
InChIKeyIZSUFXYWDUWORE-LFDLETANSA-N
MW376.37 g/mol
LogP5.32
Rot. Bonds10

About [hydroxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methylphosphonic acid

[hydroxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methylphosphonic acid (PubChem CID 14167119) has the molecular formula C17H30O5P2 and a molecular weight of 376.37 g/mol. Its IUPAC name is [hydroxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[hydroxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methylphosphonic acid
PubChem CID14167119
Molecular FormulaC17H30O5P2
Molecular Weight376.37 g/mol
Exact Mass376.16
IUPAC Name[hydroxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methylphosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/P(=O)(O)CP(=O)(O)O
InChIInChI=1S/C17H30O5P2/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-23(18,19)14-24(20,21)22/h7-8,10,12-13H,5-6,9,11,14H2,1-4H3,(H,18,19)(H2,20,21,22)/b13-7+,16-10+,17-12+
InChIKeyIZSUFXYWDUWORE-LFDLETANSA-N
XLogP5.32
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.37
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methylphosphonic acid?
The IUPAC name of [hydroxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methylphosphonic acid (CID 14167119) is [hydroxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methylphosphonic acid.
What is the SMILES notation for [hydroxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methylphosphonic acid?
The canonical SMILES for [hydroxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methylphosphonic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/P(=O)(O)CP(=O)(O)O.
What is the InChIKey of [hydroxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methylphosphonic acid?
The InChIKey is IZSUFXYWDUWORE-LFDLETANSA-N. The full InChI is InChI=1S/C17H30O5P2/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-23(18,19)14-24(20,21)22/h7-8,10,12-13H,5-6,9,11,14H2,1-4H3,(H,18,19)(H2,20,21,22)/b13-7+,16-10+,17-12+.
What are the key properties of [hydroxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methylphosphonic acid?
[hydroxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methylphosphonic acid has a molecular weight of 376.37 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phosphoryl]methylphosphonic acid is sourced from PubChem (CID 14167119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).