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

C16H29O3P — CID 19854166

IUPAC[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCP(=O)(O)O
InChIInChI=1S/C16H29O3P/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-20(17,18)19/h8,10,12H,5-7,9,11,13H2,1-4H3,(H2,17,18,19)/b15-10+,16-12+
InChIKeyWUAGVHAAOXXFHH-NCZFFCEISA-N
MW300.38 g/mol
LogP4.97
Rot. Bonds9

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

[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid (PubChem CID 19854166) has the molecular formula C16H29O3P and a molecular weight of 300.38 g/mol. Its IUPAC name is [(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid.

Molecular Properties

Compound Name[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
PubChem CID19854166
Molecular FormulaC16H29O3P
Molecular Weight300.38 g/mol
Exact Mass300.19
IUPAC Name[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCP(=O)(O)O
InChIInChI=1S/C16H29O3P/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-20(17,18)19/h8,10,12H,5-7,9,11,13H2,1-4H3,(H2,17,18,19)/b15-10+,16-12+
InChIKeyWUAGVHAAOXXFHH-NCZFFCEISA-N
XLogP4.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 [(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid?
The IUPAC name of [(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid (CID 19854166) is [(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid.
What is the SMILES notation for [(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid?
The canonical SMILES for [(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCP(=O)(O)O.
What is the InChIKey of [(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid?
The InChIKey is WUAGVHAAOXXFHH-NCZFFCEISA-N. The full InChI is InChI=1S/C16H29O3P/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-20(17,18)19/h8,10,12H,5-7,9,11,13H2,1-4H3,(H2,17,18,19)/b15-10+,16-12+.
What are the key properties of [(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid?
[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid has a molecular weight of 300.38 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]phosphonic acid is sourced from PubChem (CID 19854166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).