[(1E)-1-[hydroxy(methyl)phosphoryl]-4,8-dimethylnona-1,7-dienyl]phosphonic acid

C12H24O5P2 — CID 91929109

IUPAC[(1E)-1-[hydroxy(methyl)phosphoryl]-4,8-dimethylnona-1,7-dienyl]phosphonic acid
SMILESCC(C)=CCCC(C)C/C=C(\P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C12H24O5P2/c1-10(2)6-5-7-11(3)8-9-12(18(4,13)14)19(15,16)17/h6,9,11H,5,7-8H2,1-4H3,(H,13,14)(H2,15,16,17)/b12-9+
InChIKeyKSQGWIIQUGXBMT-FMIVXFBMSA-N
MW310.27 g/mol
LogP3.68
Rot. Bonds7

About [(1E)-1-[hydroxy(methyl)phosphoryl]-4,8-dimethylnona-1,7-dienyl]phosphonic acid

[(1E)-1-[hydroxy(methyl)phosphoryl]-4,8-dimethylnona-1,7-dienyl]phosphonic acid (PubChem CID 91929109) has the molecular formula C12H24O5P2 and a molecular weight of 310.27 g/mol. Its IUPAC name is [(1E)-1-[hydroxy(methyl)phosphoryl]-4,8-dimethylnona-1,7-dienyl]phosphonic acid.

Molecular Properties

Compound Name[(1E)-1-[hydroxy(methyl)phosphoryl]-4,8-dimethylnona-1,7-dienyl]phosphonic acid
PubChem CID91929109
Molecular FormulaC12H24O5P2
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name[(1E)-1-[hydroxy(methyl)phosphoryl]-4,8-dimethylnona-1,7-dienyl]phosphonic acid
SMILESCC(C)=CCCC(C)C/C=C(\P(C)(=O)O)P(=O)(O)O
InChIInChI=1S/C12H24O5P2/c1-10(2)6-5-7-11(3)8-9-12(18(4,13)14)19(15,16)17/h6,9,11H,5,7-8H2,1-4H3,(H,13,14)(H2,15,16,17)/b12-9+
InChIKeyKSQGWIIQUGXBMT-FMIVXFBMSA-N
XLogP3.68
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 53.68
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 [(1E)-1-[hydroxy(methyl)phosphoryl]-4,8-dimethylnona-1,7-dienyl]phosphonic acid?
The IUPAC name of [(1E)-1-[hydroxy(methyl)phosphoryl]-4,8-dimethylnona-1,7-dienyl]phosphonic acid (CID 91929109) is [(1E)-1-[hydroxy(methyl)phosphoryl]-4,8-dimethylnona-1,7-dienyl]phosphonic acid.
What is the SMILES notation for [(1E)-1-[hydroxy(methyl)phosphoryl]-4,8-dimethylnona-1,7-dienyl]phosphonic acid?
The canonical SMILES for [(1E)-1-[hydroxy(methyl)phosphoryl]-4,8-dimethylnona-1,7-dienyl]phosphonic acid is CC(C)=CCCC(C)C/C=C(\P(C)(=O)O)P(=O)(O)O.
What is the InChIKey of [(1E)-1-[hydroxy(methyl)phosphoryl]-4,8-dimethylnona-1,7-dienyl]phosphonic acid?
The InChIKey is KSQGWIIQUGXBMT-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H24O5P2/c1-10(2)6-5-7-11(3)8-9-12(18(4,13)14)19(15,16)17/h6,9,11H,5,7-8H2,1-4H3,(H,13,14)(H2,15,16,17)/b12-9+.
What are the key properties of [(1E)-1-[hydroxy(methyl)phosphoryl]-4,8-dimethylnona-1,7-dienyl]phosphonic acid?
[(1E)-1-[hydroxy(methyl)phosphoryl]-4,8-dimethylnona-1,7-dienyl]phosphonic acid has a molecular weight of 310.27 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-[hydroxy(methyl)phosphoryl]-4,8-dimethylnona-1,7-dienyl]phosphonic acid is sourced from PubChem (CID 91929109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).