[[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-hydroxyphosphoryl]methylphosphonic acid

C12H22O5P2 — CID 14167123

IUPAC[[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-hydroxyphosphoryl]methylphosphonic acid
SMILESCC(C)=CCC/C(C)=C/C=C/P(=O)(O)CP(=O)(O)O
InChIInChI=1S/C12H22O5P2/c1-11(2)6-4-7-12(3)8-5-9-18(13,14)10-19(15,16)17/h5-6,8-9H,4,7,10H2,1-3H3,(H,13,14)(H2,15,16,17)/b9-5+,12-8+
InChIKeyLIXAIUGGGVDJPR-PIHCAMFYSA-N
MW308.25 g/mol
LogP3.60
Rot. Bonds7

About [[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-hydroxyphosphoryl]methylphosphonic acid

[[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 14167123) has the molecular formula C12H22O5P2 and a molecular weight of 308.25 g/mol. Its IUPAC name is [[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-hydroxyphosphoryl]methylphosphonic acid
PubChem CID14167123
Molecular FormulaC12H22O5P2
Molecular Weight308.25 g/mol
Exact Mass308.09
IUPAC Name[[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-hydroxyphosphoryl]methylphosphonic acid
SMILESCC(C)=CCC/C(C)=C/C=C/P(=O)(O)CP(=O)(O)O
InChIInChI=1S/C12H22O5P2/c1-11(2)6-4-7-12(3)8-5-9-18(13,14)10-19(15,16)17/h5-6,8-9H,4,7,10H2,1-3H3,(H,13,14)(H2,15,16,17)/b9-5+,12-8+
InChIKeyLIXAIUGGGVDJPR-PIHCAMFYSA-N
XLogP3.60
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 53.60
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 [[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-hydroxyphosphoryl]methylphosphonic acid (CID 14167123) is [[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-hydroxyphosphoryl]methylphosphonic acid is CC(C)=CCC/C(C)=C/C=C/P(=O)(O)CP(=O)(O)O.
What is the InChIKey of [[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is LIXAIUGGGVDJPR-PIHCAMFYSA-N. The full InChI is InChI=1S/C12H22O5P2/c1-11(2)6-4-7-12(3)8-5-9-18(13,14)10-19(15,16)17/h5-6,8-9H,4,7,10H2,1-3H3,(H,13,14)(H2,15,16,17)/b9-5+,12-8+.
What are the key properties of [[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-hydroxyphosphoryl]methylphosphonic acid?
[[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 308.25 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1E,3E)-4,8-dimethylnona-1,3,7-trienyl]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 14167123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).