[(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid

C9H22O12P4 — CID 130302916

IUPAC[(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid
SMILESO=P(O)(O)/C=C/CCC(CCCCP(=O)(O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H22O12P4/c10-22(11,12)7-3-1-5-9(24(16,17)18,25(19,20)21)6-2-4-8-23(13,14)15/h3,7H,1-2,4-6,8H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)/b7-3+
InChIKeyVMJBRKGCSFCKDW-XVNBXDOJSA-N
MW446.16 g/mol
LogP0.86
Rot. Bonds11

About [(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid

[(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid (PubChem CID 130302916) has the molecular formula C9H22O12P4 and a molecular weight of 446.16 g/mol. Its IUPAC name is [(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid.

Molecular Properties

Compound Name[(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid
PubChem CID130302916
Molecular FormulaC9H22O12P4
Molecular Weight446.16 g/mol
Exact Mass446.01
IUPAC Name[(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid
SMILESO=P(O)(O)/C=C/CCC(CCCCP(=O)(O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H22O12P4/c10-22(11,12)7-3-1-5-9(24(16,17)18,25(19,20)21)6-2-4-8-23(13,14)15/h3,7H,1-2,4-6,8H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)/b7-3+
InChIKeyVMJBRKGCSFCKDW-XVNBXDOJSA-N
XLogP0.86
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.16
LogP ≤ 50.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4,8-triphosphonooctan-4-ylphosphonic acid
CID 130302868
5-phosphonopentylphosphonic acid
CID 2773804
8,8,8-trifluorooctylphosphonic acid
CID 152742965
pent-1-enylphosphonic acid
CID 54140925
dec-1-enylphosphonic acid
CID 54269963
[(E)-octadec-1-enyl]phosphonic acid
CID 21162971
17-iodoheptadecylphosphonic acid
CID 87684337
10-iododecylphosphonic acid
CID 87686645
7-iodoheptylphosphonic acid
CID 87684767
ethane-1,2-diamine;4-phosphonobutylphosphonic acid
CID 18320900
1,6-diphosphonohex-2-enylphosphonic acid
CID 140959845
12-phosphonododecylazanium chloride
CID 121235701

Frequently Asked Questions

What is the IUPAC name of [(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid?
The IUPAC name of [(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid (CID 130302916) is [(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid.
What is the SMILES notation for [(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid?
The canonical SMILES for [(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid is O=P(O)(O)/C=C/CCC(CCCCP(=O)(O)O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid?
The InChIKey is VMJBRKGCSFCKDW-XVNBXDOJSA-N. The full InChI is InChI=1S/C9H22O12P4/c10-22(11,12)7-3-1-5-9(24(16,17)18,25(19,20)21)6-2-4-8-23(13,14)15/h3,7H,1-2,4-6,8H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)/b7-3+.
What are the key properties of [(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid?
[(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid has a molecular weight of 446.16 g/mol, XLogP of 0.86, 11 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,5,9-triphosphononon-1-en-5-yl]phosphonic acid is sourced from PubChem (CID 130302916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).