[(3E)-4,8-dimethyl-1-phosphononona-3,7-dienyl]phosphonic acid

C11H22O6P2 — CID 10086833

IUPAC[(3E)-4,8-dimethyl-1-phosphononona-3,7-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H22O6P2/c1-9(2)5-4-6-10(3)7-8-11(18(12,13)14)19(15,16)17/h5,7,11H,4,6,8H2,1-3H3,(H2,12,13,14)(H2,15,16,17)/b10-7+
InChIKeyHMRLDZHPNDPQNS-JXMROGBWSA-N
MW312.24 g/mol
LogP2.75
Rot. Bonds7

About [(3E)-4,8-dimethyl-1-phosphononona-3,7-dienyl]phosphonic acid

[(3E)-4,8-dimethyl-1-phosphononona-3,7-dienyl]phosphonic acid (PubChem CID 10086833) has the molecular formula C11H22O6P2 and a molecular weight of 312.24 g/mol. Its IUPAC name is [(3E)-4,8-dimethyl-1-phosphononona-3,7-dienyl]phosphonic acid.

Molecular Properties

Compound Name[(3E)-4,8-dimethyl-1-phosphononona-3,7-dienyl]phosphonic acid
PubChem CID10086833
Molecular FormulaC11H22O6P2
Molecular Weight312.24 g/mol
Exact Mass312.09
IUPAC Name[(3E)-4,8-dimethyl-1-phosphononona-3,7-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H22O6P2/c1-9(2)5-4-6-10(3)7-8-11(18(12,13)14)19(15,16)17/h5,7,11H,4,6,8H2,1-3H3,(H2,12,13,14)(H2,15,16,17)/b10-7+
InChIKeyHMRLDZHPNDPQNS-JXMROGBWSA-N
XLogP2.75
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 52.75
H-Bond Donors ≤ 54
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 [(3E)-4,8-dimethyl-1-phosphononona-3,7-dienyl]phosphonic acid?
The IUPAC name of [(3E)-4,8-dimethyl-1-phosphononona-3,7-dienyl]phosphonic acid (CID 10086833) is [(3E)-4,8-dimethyl-1-phosphononona-3,7-dienyl]phosphonic acid.
What is the SMILES notation for [(3E)-4,8-dimethyl-1-phosphononona-3,7-dienyl]phosphonic acid?
The canonical SMILES for [(3E)-4,8-dimethyl-1-phosphononona-3,7-dienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(3E)-4,8-dimethyl-1-phosphononona-3,7-dienyl]phosphonic acid?
The InChIKey is HMRLDZHPNDPQNS-JXMROGBWSA-N. The full InChI is InChI=1S/C11H22O6P2/c1-9(2)5-4-6-10(3)7-8-11(18(12,13)14)19(15,16)17/h5,7,11H,4,6,8H2,1-3H3,(H2,12,13,14)(H2,15,16,17)/b10-7+.
What are the key properties of [(3E)-4,8-dimethyl-1-phosphononona-3,7-dienyl]phosphonic acid?
[(3E)-4,8-dimethyl-1-phosphononona-3,7-dienyl]phosphonic acid has a molecular weight of 312.24 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4,8-dimethyl-1-phosphononona-3,7-dienyl]phosphonic acid is sourced from PubChem (CID 10086833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).