[(9E)-10,14-dimethyl-1-phosphonopentadeca-9,13-dienyl]phosphonic acid

C17H34O6P2 — CID 10430849

IUPAC[(9E)-10,14-dimethyl-1-phosphonopentadeca-9,13-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C17H34O6P2/c1-15(2)11-10-13-16(3)12-8-6-4-5-7-9-14-17(24(18,19)20)25(21,22)23/h11-12,17H,4-10,13-14H2,1-3H3,(H2,18,19,20)(H2,21,22,23)/b16-12+
InChIKeyQWSVITIVTMBVIK-FOWTUZBSSA-N
MW396.40 g/mol
LogP5.09
Rot. Bonds13

About [(9E)-10,14-dimethyl-1-phosphonopentadeca-9,13-dienyl]phosphonic acid

[(9E)-10,14-dimethyl-1-phosphonopentadeca-9,13-dienyl]phosphonic acid (PubChem CID 10430849) has the molecular formula C17H34O6P2 and a molecular weight of 396.40 g/mol. Its IUPAC name is [(9E)-10,14-dimethyl-1-phosphonopentadeca-9,13-dienyl]phosphonic acid.

Molecular Properties

Compound Name[(9E)-10,14-dimethyl-1-phosphonopentadeca-9,13-dienyl]phosphonic acid
PubChem CID10430849
Molecular FormulaC17H34O6P2
Molecular Weight396.40 g/mol
Exact Mass396.18
IUPAC Name[(9E)-10,14-dimethyl-1-phosphonopentadeca-9,13-dienyl]phosphonic acid
SMILESCC(C)=CCC/C(C)=C/CCCCCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C17H34O6P2/c1-15(2)11-10-13-16(3)12-8-6-4-5-7-9-14-17(24(18,19)20)25(21,22)23/h11-12,17H,4-10,13-14H2,1-3H3,(H2,18,19,20)(H2,21,22,23)/b16-12+
InChIKeyQWSVITIVTMBVIK-FOWTUZBSSA-N
XLogP5.09
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.40
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(9E)-10,14-dimethyl-1-phosphonopentadeca-9,13-dienyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(9E)-10,14-dimethyl-1-phosphonopentadeca-9,13-dienyl]phosphonic acid?
The IUPAC name of [(9E)-10,14-dimethyl-1-phosphonopentadeca-9,13-dienyl]phosphonic acid (CID 10430849) is [(9E)-10,14-dimethyl-1-phosphonopentadeca-9,13-dienyl]phosphonic acid.
What is the SMILES notation for [(9E)-10,14-dimethyl-1-phosphonopentadeca-9,13-dienyl]phosphonic acid?
The canonical SMILES for [(9E)-10,14-dimethyl-1-phosphonopentadeca-9,13-dienyl]phosphonic acid is CC(C)=CCC/C(C)=C/CCCCCCCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(9E)-10,14-dimethyl-1-phosphonopentadeca-9,13-dienyl]phosphonic acid?
The InChIKey is QWSVITIVTMBVIK-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H34O6P2/c1-15(2)11-10-13-16(3)12-8-6-4-5-7-9-14-17(24(18,19)20)25(21,22)23/h11-12,17H,4-10,13-14H2,1-3H3,(H2,18,19,20)(H2,21,22,23)/b16-12+.
What are the key properties of [(9E)-10,14-dimethyl-1-phosphonopentadeca-9,13-dienyl]phosphonic acid?
[(9E)-10,14-dimethyl-1-phosphonopentadeca-9,13-dienyl]phosphonic acid has a molecular weight of 396.40 g/mol, XLogP of 5.09, 13 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9E)-10,14-dimethyl-1-phosphonopentadeca-9,13-dienyl]phosphonic acid is sourced from PubChem (CID 10430849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).