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

C17H32O5P2 — CID 10249060

IUPAC[hydroxy-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphoryl]methylphosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCP(=O)(O)CP(=O)(O)O
InChIInChI=1S/C17H32O5P2/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-23(18,19)14-24(20,21)22/h8,10,12H,5-7,9,11,13-14H2,1-4H3,(H,18,19)(H2,20,21,22)/b16-10+,17-12+
InChIKeyOPTQBHLRSXBIHD-JTCWOHKRSA-N
MW378.39 g/mol
LogP5.20
Rot. Bonds11

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

[hydroxy-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphoryl]methylphosphonic acid (PubChem CID 10249060) has the molecular formula C17H32O5P2 and a molecular weight of 378.39 g/mol. Its IUPAC name is [hydroxy-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[hydroxy-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphoryl]methylphosphonic acid
PubChem CID10249060
Molecular FormulaC17H32O5P2
Molecular Weight378.39 g/mol
Exact Mass378.17
IUPAC Name[hydroxy-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphoryl]methylphosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCP(=O)(O)CP(=O)(O)O
InChIInChI=1S/C17H32O5P2/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-23(18,19)14-24(20,21)22/h8,10,12H,5-7,9,11,13-14H2,1-4H3,(H,18,19)(H2,20,21,22)/b16-10+,17-12+
InChIKeyOPTQBHLRSXBIHD-JTCWOHKRSA-N
XLogP5.20
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.39
LogP ≤ 55.20
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'}

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphoryl]methylphosphonic acid?
The IUPAC name of [hydroxy-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphoryl]methylphosphonic acid (CID 10249060) is [hydroxy-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphoryl]methylphosphonic acid.
What is the SMILES notation for [hydroxy-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphoryl]methylphosphonic acid?
The canonical SMILES for [hydroxy-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphoryl]methylphosphonic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCP(=O)(O)CP(=O)(O)O.
What is the InChIKey of [hydroxy-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphoryl]methylphosphonic acid?
The InChIKey is OPTQBHLRSXBIHD-JTCWOHKRSA-N. The full InChI is InChI=1S/C17H32O5P2/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-23(18,19)14-24(20,21)22/h8,10,12H,5-7,9,11,13-14H2,1-4H3,(H,18,19)(H2,20,21,22)/b16-10+,17-12+.
What are the key properties of [hydroxy-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphoryl]methylphosphonic acid?
[hydroxy-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphoryl]methylphosphonic acid has a molecular weight of 378.39 g/mol, XLogP of 5.20, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphoryl]methylphosphonic acid is sourced from PubChem (CID 10249060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).